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

C28H30N4O4 — CID 46363244

IUPAC2-[4-[2-(3-methylanilino)-2-oxoethyl]piperazin-1-yl]-5-[(3-methylbenzoyl)amino]benzoic acid
SMILESCc1cccc(NC(=O)CN2CCN(c3ccc(NC(=O)c4cccc(C)c4)cc3C(=O)O)CC2)c1
InChIInChI=1S/C28H30N4O4/c1-19-5-3-7-21(15-19)27(34)30-23-9-10-25(24(17-23)28(35)36)32-13-11-31(12-14-32)18-26(33)29-22-8-4-6-20(2)16-22/h3-10,15-17H,11-14,18H2,1-2H3,(H,29,33)(H,30,34)(H,35,36)
InChIKeyVKMJQFTXGZJMJJ-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.01
Rot. Bonds7

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

2-[4-[2-(3-methylanilino)-2-oxoethyl]piperazin-1-yl]-5-[(3-methylbenzoyl)amino]benzoic acid (PubChem CID 46363244) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is 2-[4-[2-(3-methylanilino)-2-oxoethyl]piperazin-1-yl]-5-[(3-methylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-(3-methylanilino)-2-oxoethyl]piperazin-1-yl]-5-[(3-methylbenzoyl)amino]benzoic acid
PubChem CID46363244
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Name2-[4-[2-(3-methylanilino)-2-oxoethyl]piperazin-1-yl]-5-[(3-methylbenzoyl)amino]benzoic acid
SMILESCc1cccc(NC(=O)CN2CCN(c3ccc(NC(=O)c4cccc(C)c4)cc3C(=O)O)CC2)c1
InChIInChI=1S/C28H30N4O4/c1-19-5-3-7-21(15-19)27(34)30-23-9-10-25(24(17-23)28(35)36)32-13-11-31(12-14-32)18-26(33)29-22-8-4-6-20(2)16-22/h3-10,15-17H,11-14,18H2,1-2H3,(H,29,33)(H,30,34)(H,35,36)
InChIKeyVKMJQFTXGZJMJJ-UHFFFAOYSA-N
XLogP4.01
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[2-(3-methylanilino)-2-oxoethyl]piperazin-1-yl]-5-[(3-methylbenzoyl)amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146060722
5-[(3-methylbenzoyl)amino]-2-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid
CID 146060806
5-benzamido-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]benzoic acid
CID 46363252
N-(4-fluorophenyl)-2-[4-[2-(3-methylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 9435872
N-(3-acetylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]acetamide
CID 18124601
2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(3-methylbenzoyl)amino]benzoic acid
CID 50807439
2-(azocan-1-yl)-N-(3-methylphenyl)acetamide
CID 2655272
2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(3-methylphenyl)acetamide
CID 78896555
5-[(3-methylbenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060894
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-(3-methylphenyl)acetamide
CID 6466210
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
CID 17102762
2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-5-(propanoylamino)benzoic acid
CID 46363177

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-methylanilino)-2-oxoethyl]piperazin-1-yl]-5-[(3-methylbenzoyl)amino]benzoic acid?
The IUPAC name of 2-[4-[2-(3-methylanilino)-2-oxoethyl]piperazin-1-yl]-5-[(3-methylbenzoyl)amino]benzoic acid (CID 46363244) is 2-[4-[2-(3-methylanilino)-2-oxoethyl]piperazin-1-yl]-5-[(3-methylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 2-[4-[2-(3-methylanilino)-2-oxoethyl]piperazin-1-yl]-5-[(3-methylbenzoyl)amino]benzoic acid?
The canonical SMILES for 2-[4-[2-(3-methylanilino)-2-oxoethyl]piperazin-1-yl]-5-[(3-methylbenzoyl)amino]benzoic acid is Cc1cccc(NC(=O)CN2CCN(c3ccc(NC(=O)c4cccc(C)c4)cc3C(=O)O)CC2)c1.
What is the InChIKey of 2-[4-[2-(3-methylanilino)-2-oxoethyl]piperazin-1-yl]-5-[(3-methylbenzoyl)amino]benzoic acid?
The InChIKey is VKMJQFTXGZJMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-19-5-3-7-21(15-19)27(34)30-23-9-10-25(24(17-23)28(35)36)32-13-11-31(12-14-32)18-26(33)29-22-8-4-6-20(2)16-22/h3-10,15-17H,11-14,18H2,1-2H3,(H,29,33)(H,30,34)(H,35,36).
What are the key properties of 2-[4-[2-(3-methylanilino)-2-oxoethyl]piperazin-1-yl]-5-[(3-methylbenzoyl)amino]benzoic acid?
2-[4-[2-(3-methylanilino)-2-oxoethyl]piperazin-1-yl]-5-[(3-methylbenzoyl)amino]benzoic acid has a molecular weight of 486.57 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-methylanilino)-2-oxoethyl]piperazin-1-yl]-5-[(3-methylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 46363244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).