5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid

C27H29N3O4 — CID 50782215

IUPAC5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid
SMILESCOc1ccc(C(=O)Nc2ccc(N3CCN(c4cccc(C)c4C)CC3)cc2C(=O)O)cc1
InChIInChI=1S/C27H29N3O4/c1-18-5-4-6-25(19(18)2)30-15-13-29(14-16-30)21-9-12-24(23(17-21)27(32)33)28-26(31)20-7-10-22(34-3)11-8-20/h4-12,17H,13-16H2,1-3H3,(H,28,31)(H,32,33)
InChIKeyQREOEELQSFARMO-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.59
Rot. Bonds6

About 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid

5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid (PubChem CID 50782215) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid
PubChem CID50782215
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid
SMILESCOc1ccc(C(=O)Nc2ccc(N3CCN(c4cccc(C)c4C)CC3)cc2C(=O)O)cc1
InChIInChI=1S/C27H29N3O4/c1-18-5-4-6-25(19(18)2)30-15-13-29(14-16-30)21-9-12-24(23(17-21)27(32)33)28-26(31)20-7-10-22(34-3)11-8-20/h4-12,17H,13-16H2,1-3H3,(H,28,31)(H,32,33)
InChIKeyQREOEELQSFARMO-UHFFFAOYSA-N
XLogP4.59
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid with MolForge

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Related Compounds

2-[(3-chlorobenzoyl)amino]-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid
CID 50782249
5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid
CID 50782597
5-(4-cyclohexylpiperazin-1-yl)-2-[(4-methoxybenzoyl)amino]benzoic acid
CID 50782152
5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(3-methylbenzoyl)amino]benzoic acid
CID 50781854
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(methanesulfonamido)benzoic acid
CID 50781041
2-[(2-methoxybenzoyl)amino]-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid
CID 50782341
2-(2,2-dimethylpropanoylamino)-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid
CID 50782170
4-methoxy-N-[4-(4-phenylpiperazin-1-yl)phenyl]benzamide
CID 112983942
2-[(4-fluorobenzoyl)amino]-5-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid
CID 50782097
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitrosobenzoic acid
CID 153403439
N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 40652874
5-[4-(2-chlorophenyl)piperazin-1-yl]-2-[(2-methoxybenzoyl)amino]benzoic acid
CID 50782404

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid?
The IUPAC name of 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid (CID 50782215) is 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid.
What is the SMILES notation for 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid?
The canonical SMILES for 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid is COc1ccc(C(=O)Nc2ccc(N3CCN(c4cccc(C)c4C)CC3)cc2C(=O)O)cc1.
What is the InChIKey of 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid?
The InChIKey is QREOEELQSFARMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-18-5-4-6-25(19(18)2)30-15-13-29(14-16-30)21-9-12-24(23(17-21)27(32)33)28-26(31)20-7-10-22(34-3)11-8-20/h4-12,17H,13-16H2,1-3H3,(H,28,31)(H,32,33).
What are the key properties of 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid?
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid has a molecular weight of 459.55 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid is sourced from PubChem (CID 50782215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).