2-[[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]amino]benzoic acid

C20H23N3O3 — CID 69297960

IUPAC2-[[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]amino]benzoic acid
SMILESCc1ccc(CN2CCN(C(=O)Nc3ccccc3C(=O)O)CC2)cc1
InChIInChI=1S/C20H23N3O3/c1-15-6-8-16(9-7-15)14-22-10-12-23(13-11-22)20(26)21-18-5-3-2-4-17(18)19(24)25/h2-9H,10-14H2,1H3,(H,21,26)(H,24,25)
InChIKeyNWNMOFBFHDFIHC-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.04
Rot. Bonds4

About 2-[[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]amino]benzoic acid

2-[[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]amino]benzoic acid (PubChem CID 69297960) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-[[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]amino]benzoic acid
PubChem CID69297960
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name2-[[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]amino]benzoic acid
SMILESCc1ccc(CN2CCN(C(=O)Nc3ccccc3C(=O)O)CC2)cc1
InChIInChI=1S/C20H23N3O3/c1-15-6-8-16(9-7-15)14-22-10-12-23(13-11-22)20(26)21-18-5-3-2-4-17(18)19(24)25/h2-9H,10-14H2,1H3,(H,21,26)(H,24,25)
InChIKeyNWNMOFBFHDFIHC-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
CID 59740832
methyl 2-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 113107902
N-(2,5-dimethylphenyl)-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 6466682
4-[(4-chlorophenyl)methyl]-N-(2-methylphenyl)piperazine-1-carboxamide
CID 6471022
4-[(4-methylphenyl)methyl]-N-quinolin-8-ylpiperazine-1-carboxamide
CID 113107085
4-[(4-methylphenyl)methyl]-N-(2-phenylethyl)piperazine-1-carboxamide
CID 113107023
N-(2,6-difluorophenyl)-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 113107101
N-(2-methoxy-5-methylphenyl)-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 6465919
4-[(4-methylphenyl)methyl]-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 113107050
4-benzyl-N-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 6468674
N-(2,3-dimethylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 17297980
4-benzyl-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 6470727

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]amino]benzoic acid (CID 69297960) is 2-[[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]amino]benzoic acid is Cc1ccc(CN2CCN(C(=O)Nc3ccccc3C(=O)O)CC2)cc1.
What is the InChIKey of 2-[[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]amino]benzoic acid?
The InChIKey is NWNMOFBFHDFIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-15-6-8-16(9-7-15)14-22-10-12-23(13-11-22)20(26)21-18-5-3-2-4-17(18)19(24)25/h2-9H,10-14H2,1H3,(H,21,26)(H,24,25).
What are the key properties of 2-[[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]amino]benzoic acid?
2-[[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]amino]benzoic acid has a molecular weight of 353.42 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 69297960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).