2-[4-(4-acetylphenyl)piperazin-1-yl]-5-benzamidobenzoic acid

C26H25N3O4 — CID 46362953

IUPAC2-[4-(4-acetylphenyl)piperazin-1-yl]-5-benzamidobenzoic acid
SMILESCC(=O)c1ccc(N2CCN(c3ccc(NC(=O)c4ccccc4)cc3C(=O)O)CC2)cc1
InChIInChI=1S/C26H25N3O4/c1-18(30)19-7-10-22(11-8-19)28-13-15-29(16-14-28)24-12-9-21(17-23(24)26(32)33)27-25(31)20-5-3-2-4-6-20/h2-12,17H,13-16H2,1H3,(H,27,31)(H,32,33)
InChIKeyNAIYLYANASHYHA-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.17
Rot. Bonds6

About 2-[4-(4-acetylphenyl)piperazin-1-yl]-5-benzamidobenzoic acid

2-[4-(4-acetylphenyl)piperazin-1-yl]-5-benzamidobenzoic acid (PubChem CID 46362953) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 2-[4-(4-acetylphenyl)piperazin-1-yl]-5-benzamidobenzoic acid.

Molecular Properties

Compound Name2-[4-(4-acetylphenyl)piperazin-1-yl]-5-benzamidobenzoic acid
PubChem CID46362953
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name2-[4-(4-acetylphenyl)piperazin-1-yl]-5-benzamidobenzoic acid
SMILESCC(=O)c1ccc(N2CCN(c3ccc(NC(=O)c4ccccc4)cc3C(=O)O)CC2)cc1
InChIInChI=1S/C26H25N3O4/c1-18(30)19-7-10-22(11-8-19)28-13-15-29(16-14-28)24-12-9-21(17-23(24)26(32)33)27-25(31)20-5-3-2-4-6-20/h2-12,17H,13-16H2,1H3,(H,27,31)(H,32,33)
InChIKeyNAIYLYANASHYHA-UHFFFAOYSA-N
XLogP4.17
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-benzamido-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]benzoic acid
CID 46363252
5-[(4-methylbenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
CID 46363067
5-[(4-chlorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid
CID 46362988
2-[4-(4-acetylphenyl)piperazin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid
CID 46291585
2-[4-(4-acetylphenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]benzoic acid
CID 46291588
5-benzamido-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060597
5-benzamido-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 94083660
4-acetyl-N-(4-morpholin-4-ylphenyl)benzamide
CID 803418
N-(3-acetylphenyl)-4-piperazin-1-ylbenzamide
CID 174533104
4-[4-(2-methylphenyl)piperazin-1-yl]-N-phenylbenzamide
CID 44527477
5-[(4-bromobenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid
CID 50807368
2-[4-(3-methoxyphenyl)piperazin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060604

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylphenyl)piperazin-1-yl]-5-benzamidobenzoic acid?
The IUPAC name of 2-[4-(4-acetylphenyl)piperazin-1-yl]-5-benzamidobenzoic acid (CID 46362953) is 2-[4-(4-acetylphenyl)piperazin-1-yl]-5-benzamidobenzoic acid.
What is the SMILES notation for 2-[4-(4-acetylphenyl)piperazin-1-yl]-5-benzamidobenzoic acid?
The canonical SMILES for 2-[4-(4-acetylphenyl)piperazin-1-yl]-5-benzamidobenzoic acid is CC(=O)c1ccc(N2CCN(c3ccc(NC(=O)c4ccccc4)cc3C(=O)O)CC2)cc1.
What is the InChIKey of 2-[4-(4-acetylphenyl)piperazin-1-yl]-5-benzamidobenzoic acid?
The InChIKey is NAIYLYANASHYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-18(30)19-7-10-22(11-8-19)28-13-15-29(16-14-28)24-12-9-21(17-23(24)26(32)33)27-25(31)20-5-3-2-4-6-20/h2-12,17H,13-16H2,1H3,(H,27,31)(H,32,33).
What are the key properties of 2-[4-(4-acetylphenyl)piperazin-1-yl]-5-benzamidobenzoic acid?
2-[4-(4-acetylphenyl)piperazin-1-yl]-5-benzamidobenzoic acid has a molecular weight of 443.50 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylphenyl)piperazin-1-yl]-5-benzamidobenzoic acid is sourced from PubChem (CID 46362953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).