ChemFOnt: Showing chemical card for Isopropamide (CFc000009824)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:57:05 UTC

Chemfont ID

CFc000009824

Molecule Identification

Common Name

Isopropamide

Definition

Isopropamide is only found in individuals that have used or taken this drug. It is a long-acting quaternary anticholinergic drug. It is used in the treatment of peptic ulcer and other gastrointestinal disorders marked by hyperacidity and hypermotility.Anticholinergics are a class of medications that inhibit parasympathetic nerve impulses by selectively blocking the binding of the neurotransmitter acetylcholine to its receptor in nerve cells. The nerve fibers of the parasympathetic system are responsible for the involuntary movements of smooth muscles present in the gastrointestinal tract. Inhibition here decreases acidity and motility, aiding in the treatment of gastrointestinal disorders.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,2-Diphenyl-4-diisopropylaminobutyramide methiodide	HMDB
4-(Diisopropylamino)-2,2-diphenylbutyramide methiodide	HMDB
Chloroisopropamide	HMDB
Isopropamide iodide	HMDB
Isoproponum iodide	HMDB

Chemical Formula

C₂₃H₃₃N₂O

Average Molecular Weight

353.5209

Monoisotopic Molecular Weight

353.259288688

IUPAC Name

(3-carbamoyl-3,3-diphenylpropyl)(methyl)bis(propan-2-yl)azanium

Traditional Name

isopropamide

CAS Registry Number

7492-32-2

SMILES

CC(C)[N+](C)(CCC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=C1)C(C)C

InChI Identifier

InChI=1S/C23H32N2O/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26)/p+1

InChI Key

JTPUMZTWMWIVPA-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Aralkylamine
Quaternary ammonium salt
Tetraalkylammonium salt
Carboximidic acid derivative
Carboximidic acid
Hydrocarbon derivative
Organic oxygen compound
Organic salt
Amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organic cation
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

diarylmethane (CHEBI:6043 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0015562)

Source

Exogenous

Exogenous (HMDB: HMDB0015562)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.2e-05 g/L	ALOGPS
logP	2.27	ALOGPS
logP	0.14	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	16.31	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	43.09 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	120.74 m³·mol⁻¹	ChemAxon
Polarizability	41.28 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon