ChemFOnt: Showing chemical card for N-[4-[Acetyl(3-aminopropyl)amino]butyl]-N-(3-aminopropyl)acetamide (CFc000239899)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:15:20 UTC

Chemfont ID

CFc000239899

Molecule Identification

Common Name

N-[4-[Acetyl(3-aminopropyl)amino]butyl]-N-(3-aminopropyl)acetamide

Definition

N-(3-aminopropyl)-N-{4-[N-(3-aminopropyl)acetamido]butyl}acetamide belongs to the class of organic compounds known as tertiary carboxylic acid amides. Tertiary carboxylic acid amides are compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H). Based on a literature review very few articles have been published on N-(3-aminopropyl)-N-{4-[N-(3-aminopropyl)acetamido]butyl}acetamide.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₄H₃₀N₄O₂

Average Molecular Weight

286.42

Monoisotopic Molecular Weight

286.236876222

IUPAC Name

N-(3-aminopropyl)-N-{4-[N-(3-aminopropyl)acetamido]butyl}acetamide

Traditional Name

N-(3-aminopropyl)-N-{4-[N-(3-aminopropyl)acetamido]butyl}acetamide

CAS Registry Number

Not Available

SMILES

CC(=O)N(CCCN)CCCCN(CCCN)C(C)=O

InChI Identifier

InChI=1S/C14H30N4O2/c1-13(19)17(11-5-7-15)9-3-4-10-18(14(2)20)12-6-8-16/h3-12,15-16H2,1-2H3

InChI Key

LILYSWSASVONIC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tertiary carboxylic acid amides. Tertiary carboxylic acid amides are compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Tertiary carboxylic acid amides

Alternative Parents

Substituents

Acetamide
Tertiary carboxylic acid amide
Amino acid or derivatives
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	6.61 g/L	ALOGPS
logP	-0.06	ALOGPS
logP	-2.2	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Basic)	10.07	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	92.66 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	81.69 m³·mol⁻¹	ChemAxon
Polarizability	33.71 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0260383

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

66000674

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54035248

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-[4-[Acetyl(3-aminopropyl)amino]butyl]-N-(3-aminopropyl)acetamide (CFc000239899)

MOL for CFc000239899 (N-[4-[Acetyl(3-aminopropyl)amino]butyl]-N-(3-aminopropyl)acetamide)

3D MOL for CFc000239899 (N-[4-[Acetyl(3-aminopropyl)amino]butyl]-N-(3-aminopropyl)acetamide)

3D SDF for CFc000239899 (N-[4-[Acetyl(3-aminopropyl)amino]butyl]-N-(3-aminopropyl)acetamide)

3D-SDF for CFc000239899 (N-[4-[Acetyl(3-aminopropyl)amino]butyl]-N-(3-aminopropyl)acetamide)

PDB for CFc000239899 (N-[4-[Acetyl(3-aminopropyl)amino]butyl]-N-(3-aminopropyl)acetamide)

3D PDB for CFc000239899 (N-[4-[Acetyl(3-aminopropyl)amino]butyl]-N-(3-aminopropyl)acetamide)

SMILES for CFc000239899 (N-[4-[Acetyl(3-aminopropyl)amino]butyl]-N-(3-aminopropyl)acetamide)

INCHI for CFc000239899 (N-[4-[Acetyl(3-aminopropyl)amino]butyl]-N-(3-aminopropyl)acetamide)

Structure for CFc000239899 (N-[4-[Acetyl(3-aminopropyl)amino]butyl]-N-(3-aminopropyl)acetamide)

3D Structure for CFc000239899 (N-[4-[Acetyl(3-aminopropyl)amino]butyl]-N-(3-aminopropyl)acetamide)