2-[3-[(4-methylazepane-1-carbonyl)amino]phenyl]acetic acid

C16H22N2O3 — CID 65350325

IUPAC2-[3-[(4-methylazepane-1-carbonyl)amino]phenyl]acetic acid
SMILESCC1CCCN(C(=O)Nc2cccc(CC(=O)O)c2)CC1
InChIInChI=1S/C16H22N2O3/c1-12-4-3-8-18(9-7-12)16(21)17-14-6-2-5-13(10-14)11-15(19)20/h2,5-6,10,12H,3-4,7-9,11H2,1H3,(H,17,21)(H,19,20)
InChIKeyPFGWEHRFMLGBOC-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.97
Rot. Bonds3

About 2-[3-[(4-methylazepane-1-carbonyl)amino]phenyl]acetic acid

2-[3-[(4-methylazepane-1-carbonyl)amino]phenyl]acetic acid (PubChem CID 65350325) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[3-[(4-methylazepane-1-carbonyl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-methylazepane-1-carbonyl)amino]phenyl]acetic acid
PubChem CID65350325
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[3-[(4-methylazepane-1-carbonyl)amino]phenyl]acetic acid
SMILESCC1CCCN(C(=O)Nc2cccc(CC(=O)O)c2)CC1
InChIInChI=1S/C16H22N2O3/c1-12-4-3-8-18(9-7-12)16(21)17-14-6-2-5-13(10-14)11-15(19)20/h2,5-6,10,12H,3-4,7-9,11H2,1H3,(H,17,21)(H,19,20)
InChIKeyPFGWEHRFMLGBOC-UHFFFAOYSA-N
XLogP2.97
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[3-[(4-methylazepane-1-carbonyl)amino]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[(4-methylpiperidine-1-carbonyl)amino]phenyl]acetic acid
CID 65345847
2-[3-[(3-hydroxypiperidine-1-carbonyl)amino]phenyl]acetic acid
CID 65345639
2-[3-[(3-ethylpiperidine-1-carbonyl)amino]phenyl]acetic acid
CID 65345636
2-[3-[(2,4-dimethylpiperidine-1-carbonyl)amino]phenyl]acetic acid
CID 65350132
2-[3-[(2-methylpiperidine-1-carbonyl)amino]phenyl]acetic acid
CID 65345932
4-methyl-N-[3-(propylaminomethyl)phenyl]piperidine-1-carboxamide
CID 106911651
4-methyl-N-[3-[1-(methylamino)ethyl]phenyl]azepane-1-carboxamide
CID 63627419
N-(3-chlorophenyl)-4-methylpiperidine-1-carboxamide
CID 707662
N-[3-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111076661
2-[3-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]phenyl]acetic acid
CID 102783225
2-[3-[[2-(3-methylcyclohexyl)acetyl]amino]phenyl]acetic acid
CID 119351587
N-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxamide
CID 112725657

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylazepane-1-carbonyl)amino]phenyl]acetic acid?
The IUPAC name of 2-[3-[(4-methylazepane-1-carbonyl)amino]phenyl]acetic acid (CID 65350325) is 2-[3-[(4-methylazepane-1-carbonyl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[(4-methylazepane-1-carbonyl)amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[(4-methylazepane-1-carbonyl)amino]phenyl]acetic acid is CC1CCCN(C(=O)Nc2cccc(CC(=O)O)c2)CC1.
What is the InChIKey of 2-[3-[(4-methylazepane-1-carbonyl)amino]phenyl]acetic acid?
The InChIKey is PFGWEHRFMLGBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12-4-3-8-18(9-7-12)16(21)17-14-6-2-5-13(10-14)11-15(19)20/h2,5-6,10,12H,3-4,7-9,11H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 2-[3-[(4-methylazepane-1-carbonyl)amino]phenyl]acetic acid?
2-[3-[(4-methylazepane-1-carbonyl)amino]phenyl]acetic acid has a molecular weight of 290.36 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methylazepane-1-carbonyl)amino]phenyl]acetic acid is sourced from PubChem (CID 65350325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).