5-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-methylbenzoyl)amino]benzoic acid

C27H29N3O4 — CID 50781853

IUPAC5-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-methylbenzoyl)amino]benzoic acid
SMILESCOc1ccccc1CN1CCN(c2ccc(NC(=O)c3ccccc3C)c(C(=O)O)c2)CC1
InChIInChI=1S/C27H29N3O4/c1-19-7-3-5-9-22(19)26(31)28-24-12-11-21(17-23(24)27(32)33)30-15-13-29(14-16-30)18-20-8-4-6-10-25(20)34-2/h3-12,17H,13-16,18H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyLZKYPAHSNVLFQX-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.28
Rot. Bonds7

About 5-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-methylbenzoyl)amino]benzoic acid

5-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-methylbenzoyl)amino]benzoic acid (PubChem CID 50781853) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 5-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-methylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name5-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-methylbenzoyl)amino]benzoic acid
PubChem CID50781853
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name5-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-methylbenzoyl)amino]benzoic acid
SMILESCOc1ccccc1CN1CCN(c2ccc(NC(=O)c3ccccc3C)c(C(=O)O)c2)CC1
InChIInChI=1S/C27H29N3O4/c1-19-7-3-5-9-22(19)26(31)28-24-12-11-21(17-23(24)27(32)33)30-15-13-29(14-16-30)18-20-8-4-6-10-25(20)34-2/h3-12,17H,13-16,18H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyLZKYPAHSNVLFQX-UHFFFAOYSA-N
XLogP4.28
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-methylbenzoyl)amino]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

2-[(2-methoxybenzoyl)amino]-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid
CID 50782341
5-[4-(2-chlorophenyl)piperazin-1-yl]-2-[(2-methoxybenzoyl)amino]benzoic acid
CID 50782404
2-[(2-methylbenzoyl)amino]-5-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
CID 50781891
2-[(4-fluorobenzoyl)amino]-5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]benzoic acid
CID 50782033
2-[(2-methoxybenzoyl)amino]-5-(4-phenoxypiperidin-1-yl)benzoic acid
CID 146347180
5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(3-methylbenzoyl)amino]benzoic acid
CID 50781854
N-(2-acetyl-4-morpholin-4-ylphenyl)-2-methoxybenzamide
CID 66659181
N-[6-[4-[(2,3-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-methylbenzamide
CID 42857609
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4,5-trimethoxybenzamide
CID 42313354
5-methyl-2-[(2-methylbenzoyl)amino]benzoic acid
CID 21232994
N-(2,3-dimethylphenyl)-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 78795520
1-(4-chlorophenyl)-4-[(2-methoxyphenyl)methyl]piperazine
CID 750588

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-methylbenzoyl)amino]benzoic acid?
The IUPAC name of 5-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-methylbenzoyl)amino]benzoic acid (CID 50781853) is 5-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-methylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 5-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-methylbenzoyl)amino]benzoic acid?
The canonical SMILES for 5-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-methylbenzoyl)amino]benzoic acid is COc1ccccc1CN1CCN(c2ccc(NC(=O)c3ccccc3C)c(C(=O)O)c2)CC1.
What is the InChIKey of 5-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-methylbenzoyl)amino]benzoic acid?
The InChIKey is LZKYPAHSNVLFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-19-7-3-5-9-22(19)26(31)28-24-12-11-21(17-23(24)27(32)33)30-15-13-29(14-16-30)18-20-8-4-6-10-25(20)34-2/h3-12,17H,13-16,18H2,1-2H3,(H,28,31)(H,32,33).
What are the key properties of 5-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-methylbenzoyl)amino]benzoic acid?
5-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-methylbenzoyl)amino]benzoic acid has a molecular weight of 459.55 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-methylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 50781853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).