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

C26H27N3O4 — CID 50781854

IUPAC5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(3-methylbenzoyl)amino]benzoic acid
SMILESCOc1ccccc1N1CCN(c2ccc(NC(=O)c3cccc(C)c3)c(C(=O)O)c2)CC1
InChIInChI=1S/C26H27N3O4/c1-18-6-5-7-19(16-18)25(30)27-22-11-10-20(17-21(22)26(31)32)28-12-14-29(15-13-28)23-8-3-4-9-24(23)33-2/h3-11,16-17H,12-15H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyVLFUCQIAWPQBIK-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.28
Rot. Bonds6

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

5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(3-methylbenzoyl)amino]benzoic acid (PubChem CID 50781854) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(3-methylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(3-methylbenzoyl)amino]benzoic acid
PubChem CID50781854
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(3-methylbenzoyl)amino]benzoic acid
SMILESCOc1ccccc1N1CCN(c2ccc(NC(=O)c3cccc(C)c3)c(C(=O)O)c2)CC1
InChIInChI=1S/C26H27N3O4/c1-18-6-5-7-19(16-18)25(30)27-22-11-10-20(17-21(22)26(31)32)28-12-14-29(15-13-28)23-8-3-4-9-24(23)33-2/h3-11,16-17H,12-15H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyVLFUCQIAWPQBIK-UHFFFAOYSA-N
XLogP4.28
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-chlorobenzoyl)amino]-5-[4-(2-ethoxyphenyl)piperazin-1-yl]benzoic acid
CID 50782313
5-[4-(2-chlorophenyl)piperazin-1-yl]-2-[(2-methoxybenzoyl)amino]benzoic acid
CID 50782404
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid
CID 50782215
2-[(2-methoxybenzoyl)amino]-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid
CID 50782341
2-[(3-chlorobenzoyl)amino]-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid
CID 50782249
2-fluoro-5-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid
CID 110452691
5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-(2-methylpropanoylamino)benzoic acid
CID 50781795
5-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-methylbenzoyl)amino]benzoic acid
CID 50781853
5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid
CID 50782606
3-methyl-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]benzamide;hydrochloride
CID 171151506
5-benzamido-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060597
2-[(2-methoxybenzoyl)amino]-5-(4-phenoxypiperidin-1-yl)benzoic acid
CID 146347180

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(3-methylbenzoyl)amino]benzoic acid?
The IUPAC name of 5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(3-methylbenzoyl)amino]benzoic acid (CID 50781854) is 5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(3-methylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(3-methylbenzoyl)amino]benzoic acid?
The canonical SMILES for 5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(3-methylbenzoyl)amino]benzoic acid is COc1ccccc1N1CCN(c2ccc(NC(=O)c3cccc(C)c3)c(C(=O)O)c2)CC1.
What is the InChIKey of 5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(3-methylbenzoyl)amino]benzoic acid?
The InChIKey is VLFUCQIAWPQBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-18-6-5-7-19(16-18)25(30)27-22-11-10-20(17-21(22)26(31)32)28-12-14-29(15-13-28)23-8-3-4-9-24(23)33-2/h3-11,16-17H,12-15H2,1-2H3,(H,27,30)(H,31,32).
What are the key properties of 5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(3-methylbenzoyl)amino]benzoic acid?
5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(3-methylbenzoyl)amino]benzoic acid has a molecular weight of 445.52 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(3-methylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 50781854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).