2-[2-[4-(4-acetylpiperazin-1-yl)anilino]-2-oxoethyl]benzoic acid

C21H23N3O4 — CID 56761664

IUPAC2-[2-[4-(4-acetylpiperazin-1-yl)anilino]-2-oxoethyl]benzoic acid
SMILESCC(=O)N1CCN(c2ccc(NC(=O)Cc3ccccc3C(=O)O)cc2)CC1
InChIInChI=1S/C21H23N3O4/c1-15(25)23-10-12-24(13-11-23)18-8-6-17(7-9-18)22-20(26)14-16-4-2-3-5-19(16)21(27)28/h2-9H,10-14H2,1H3,(H,22,26)(H,27,28)
InChIKeyIZBFGKPQVGQUKN-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.23
Rot. Bonds5

About 2-[2-[4-(4-acetylpiperazin-1-yl)anilino]-2-oxoethyl]benzoic acid

2-[2-[4-(4-acetylpiperazin-1-yl)anilino]-2-oxoethyl]benzoic acid (PubChem CID 56761664) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-[2-[4-(4-acetylpiperazin-1-yl)anilino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[4-(4-acetylpiperazin-1-yl)anilino]-2-oxoethyl]benzoic acid
PubChem CID56761664
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name2-[2-[4-(4-acetylpiperazin-1-yl)anilino]-2-oxoethyl]benzoic acid
SMILESCC(=O)N1CCN(c2ccc(NC(=O)Cc3ccccc3C(=O)O)cc2)CC1
InChIInChI=1S/C21H23N3O4/c1-15(25)23-10-12-24(13-11-23)18-8-6-17(7-9-18)22-20(26)14-16-4-2-3-5-19(16)21(27)28/h2-9H,10-14H2,1H3,(H,22,26)(H,27,28)
InChIKeyIZBFGKPQVGQUKN-UHFFFAOYSA-N
XLogP2.23
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylphenyl)-N-[4-(4-phenylpiperazin-1-yl)phenyl]acetamide
CID 112983952
N-[4-(4-acetylpiperazin-1-yl)phenyl]propanamide
CID 711710
2-[2-(4-methylanilino)-2-oxoethyl]benzoic acid
CID 12558883
N-[4-(4-acetylpiperazin-1-yl)phenyl]-3-(2-methylphenyl)propanamide
CID 110673094
N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide
CID 2889550
N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-2-phenylacetamide
CID 1056059
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-phenylacetamide
CID 969221
2-[2-(4-imidazol-1-ylanilino)-2-oxoethyl]benzoic acid
CID 56762074
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-methyl-3-phenylpropanamide
CID 110406324
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 110369690
N-[4-(azepan-1-yl)phenyl]-2-phenylacetamide
CID 16620353
2-(4-fluorophenyl)-N-[4-(4-phenylpiperazin-1-yl)phenyl]acetamide
CID 112983945

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-acetylpiperazin-1-yl)anilino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-[4-(4-acetylpiperazin-1-yl)anilino]-2-oxoethyl]benzoic acid (CID 56761664) is 2-[2-[4-(4-acetylpiperazin-1-yl)anilino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-[4-(4-acetylpiperazin-1-yl)anilino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-[4-(4-acetylpiperazin-1-yl)anilino]-2-oxoethyl]benzoic acid is CC(=O)N1CCN(c2ccc(NC(=O)Cc3ccccc3C(=O)O)cc2)CC1.
What is the InChIKey of 2-[2-[4-(4-acetylpiperazin-1-yl)anilino]-2-oxoethyl]benzoic acid?
The InChIKey is IZBFGKPQVGQUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-15(25)23-10-12-24(13-11-23)18-8-6-17(7-9-18)22-20(26)14-16-4-2-3-5-19(16)21(27)28/h2-9H,10-14H2,1H3,(H,22,26)(H,27,28).
What are the key properties of 2-[2-[4-(4-acetylpiperazin-1-yl)anilino]-2-oxoethyl]benzoic acid?
2-[2-[4-(4-acetylpiperazin-1-yl)anilino]-2-oxoethyl]benzoic acid has a molecular weight of 381.43 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-acetylpiperazin-1-yl)anilino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 56761664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).