4-[2-[(4-benzylpiperazine-1-carbonyl)amino]ethyl]benzoic acid

C21H25N3O3 — CID 174672061

IUPAC4-[2-[(4-benzylpiperazine-1-carbonyl)amino]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H25N3O3/c25-20(26)19-8-6-17(7-9-19)10-11-22-21(27)24-14-12-23(13-15-24)16-18-4-2-1-3-5-18/h1-9H,10-16H2,(H,22,27)(H,25,26)
InChIKeyPWHSJDVSKNQEAG-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.45
Rot. Bonds6

About 4-[2-[(4-benzylpiperazine-1-carbonyl)amino]ethyl]benzoic acid

4-[2-[(4-benzylpiperazine-1-carbonyl)amino]ethyl]benzoic acid (PubChem CID 174672061) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-[2-[(4-benzylpiperazine-1-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(4-benzylpiperazine-1-carbonyl)amino]ethyl]benzoic acid
PubChem CID174672061
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name4-[2-[(4-benzylpiperazine-1-carbonyl)amino]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H25N3O3/c25-20(26)19-8-6-17(7-9-19)10-11-22-21(27)24-14-12-23(13-15-24)16-18-4-2-1-3-5-18/h1-9H,10-16H2,(H,22,27)(H,25,26)
InChIKeyPWHSJDVSKNQEAG-UHFFFAOYSA-N
XLogP2.45
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[2-[(4-benzylpiperazine-1-carbonyl)amino]ethyl]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-methylphenyl)methyl]-N-(2-phenylethyl)piperazine-1-carboxamide
CID 113107023
4-benzyl-N-[2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 108900940
N-[2-(4-chlorophenyl)ethyl]-4-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106832
N,4-dibenzylpiperazine-1-carboxamide;ethane
CID 91343107
N-[2-(4-methoxyphenyl)ethyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 35961140
4-[2-[(4,4-difluoropiperidine-1-carbonyl)amino]ethyl]benzoic acid
CID 166240238
4-benzyl-N-(3-phenoxypropyl)piperazine-1-carboxamide
CID 108883110
4-[2-(1,4-oxazepane-4-carbonylamino)ethyl]benzoic acid
CID 62968342
methyl 4-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]benzoate
CID 113108908
2-(4-benzylpiperazin-1-yl)-2-oxo-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 108516978
4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzamide
CID 34947002
N-(2-phenylethyl)-4-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113108912

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-benzylpiperazine-1-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(4-benzylpiperazine-1-carbonyl)amino]ethyl]benzoic acid (CID 174672061) is 4-[2-[(4-benzylpiperazine-1-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(4-benzylpiperazine-1-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(4-benzylpiperazine-1-carbonyl)amino]ethyl]benzoic acid is O=C(O)c1ccc(CCNC(=O)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[2-[(4-benzylpiperazine-1-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is PWHSJDVSKNQEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c25-20(26)19-8-6-17(7-9-19)10-11-22-21(27)24-14-12-23(13-15-24)16-18-4-2-1-3-5-18/h1-9H,10-16H2,(H,22,27)(H,25,26).
What are the key properties of 4-[2-[(4-benzylpiperazine-1-carbonyl)amino]ethyl]benzoic acid?
4-[2-[(4-benzylpiperazine-1-carbonyl)amino]ethyl]benzoic acid has a molecular weight of 367.45 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-benzylpiperazine-1-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 174672061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).