4-[[(4-phenyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid

C20H23N3O3 — CID 122019732

IUPAC4-[[(4-phenyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)N2CCCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C20H23N3O3/c24-19(25)17-9-7-16(8-10-17)15-21-20(26)23-12-4-11-22(13-14-23)18-5-2-1-3-6-18/h1-3,5-10H,4,11-15H2,(H,21,26)(H,24,25)
InChIKeyREPQFFVIWCUNRG-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.81
Rot. Bonds4

About 4-[[(4-phenyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid

4-[[(4-phenyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid (PubChem CID 122019732) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 4-[[(4-phenyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4-phenyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid
PubChem CID122019732
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name4-[[(4-phenyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)N2CCCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C20H23N3O3/c24-19(25)17-9-7-16(8-10-17)15-21-20(26)23-12-4-11-22(13-14-23)18-5-2-1-3-6-18/h1-3,5-10H,4,11-15H2,(H,21,26)(H,24,25)
InChIKeyREPQFFVIWCUNRG-UHFFFAOYSA-N
XLogP2.81
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[(4-phenyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic 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

4-[4-(benzylcarbamoyl)piperazin-1-yl]benzoic acid
CID 15356133
N-[[4-(methoxymethyl)phenyl]methyl]-4-phenylpiperazine-1-carboxamide
CID 35688690
N-benzyl-4-(4-bromophenyl)piperazine-1-carboxamide
CID 113106592
4-[[(4-cyclopropylsulfonyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid
CID 122020475
N-benzylazonane-1-carboxamide
CID 130689649
N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-phenyl-1,4-diazepane-1-carboxamide
CID 91641732
N-[(3-chlorophenyl)methyl]-4-phenylpiperazine-1-carboxamide
CID 110301195
4-[(piperazine-1-carbonylamino)methyl]benzoic acid
CID 61405049
4-[[[3-(benzamidomethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020331
4-[[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020119
4-[[[4-(2-methylpropanoyl)piperazine-1-carbonyl]amino]methyl]benzoic acid
CID 122019575
N-benzyl-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
CID 110810660

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-phenyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(4-phenyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid (CID 122019732) is 4-[[(4-phenyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4-phenyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(4-phenyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)N2CCCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[[(4-phenyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid?
The InChIKey is REPQFFVIWCUNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c24-19(25)17-9-7-16(8-10-17)15-21-20(26)23-12-4-11-22(13-14-23)18-5-2-1-3-6-18/h1-3,5-10H,4,11-15H2,(H,21,26)(H,24,25).
What are the key properties of 4-[[(4-phenyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid?
4-[[(4-phenyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid has a molecular weight of 353.42 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-phenyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 122019732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).