2-[(3-chlorobenzoyl)amino]-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid

C25H24ClN3O4 — CID 50782249

IUPAC2-[(3-chlorobenzoyl)amino]-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid
SMILESCOc1ccc(N2CCN(c3ccc(NC(=O)c4cccc(Cl)c4)c(C(=O)O)c3)CC2)cc1
InChIInChI=1S/C25H24ClN3O4/c1-33-21-8-5-19(6-9-21)28-11-13-29(14-12-28)20-7-10-23(22(16-20)25(31)32)27-24(30)17-3-2-4-18(26)15-17/h2-10,15-16H,11-14H2,1H3,(H,27,30)(H,31,32)
InChIKeyGFBRRHSOXYINNT-UHFFFAOYSA-N
MW465.94 g/mol
LogP4.63
Rot. Bonds6

About 2-[(3-chlorobenzoyl)amino]-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid

2-[(3-chlorobenzoyl)amino]-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid (PubChem CID 50782249) has the molecular formula C25H24ClN3O4 and a molecular weight of 465.94 g/mol. Its IUPAC name is 2-[(3-chlorobenzoyl)amino]-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[(3-chlorobenzoyl)amino]-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid
PubChem CID50782249
Molecular FormulaC25H24ClN3O4
Molecular Weight465.94 g/mol
Exact Mass465.15
IUPAC Name2-[(3-chlorobenzoyl)amino]-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid
SMILESCOc1ccc(N2CCN(c3ccc(NC(=O)c4cccc(Cl)c4)c(C(=O)O)c3)CC2)cc1
InChIInChI=1S/C25H24ClN3O4/c1-33-21-8-5-19(6-9-21)28-11-13-29(14-12-28)20-7-10-23(22(16-20)25(31)32)27-24(30)17-3-2-4-18(26)15-17/h2-10,15-16H,11-14H2,1H3,(H,27,30)(H,31,32)
InChIKeyGFBRRHSOXYINNT-UHFFFAOYSA-N
XLogP4.63
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chlorobenzoyl)amino]-5-[4-(2-ethoxyphenyl)piperazin-1-yl]benzoic acid
CID 50782313
2-[(2-methoxybenzoyl)amino]-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid
CID 50782341
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid
CID 50782215
2-(2,2-dimethylpropanoylamino)-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid
CID 50782170
2-[(3-hydroxybenzoyl)amino]-5-methoxybenzoic acid
CID 115410948
5-(4-cyclohexylpiperazin-1-yl)-2-[(4-methoxybenzoyl)amino]benzoic acid
CID 50782152
2-[(3-chlorobenzoyl)amino]-4,5-dimethoxybenzoic acid
CID 16777026
5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(3-methylbenzoyl)amino]benzoic acid
CID 50781854
5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid
CID 50782597
2-[(4-fluorobenzoyl)amino]-5-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid
CID 50782097
4-methoxy-N-[4-(4-phenylpiperazin-1-yl)phenyl]benzamide
CID 112983942
5-[4-(2-chlorophenyl)piperazin-1-yl]-2-[(2-methoxybenzoyl)amino]benzoic acid
CID 50782404

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorobenzoyl)amino]-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 2-[(3-chlorobenzoyl)amino]-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid (CID 50782249) is 2-[(3-chlorobenzoyl)amino]-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-[(3-chlorobenzoyl)amino]-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 2-[(3-chlorobenzoyl)amino]-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid is COc1ccc(N2CCN(c3ccc(NC(=O)c4cccc(Cl)c4)c(C(=O)O)c3)CC2)cc1.
What is the InChIKey of 2-[(3-chlorobenzoyl)amino]-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid?
The InChIKey is GFBRRHSOXYINNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O4/c1-33-21-8-5-19(6-9-21)28-11-13-29(14-12-28)20-7-10-23(22(16-20)25(31)32)27-24(30)17-3-2-4-18(26)15-17/h2-10,15-16H,11-14H2,1H3,(H,27,30)(H,31,32).
What are the key properties of 2-[(3-chlorobenzoyl)amino]-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid?
2-[(3-chlorobenzoyl)amino]-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid has a molecular weight of 465.94 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorobenzoyl)amino]-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 50782249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).