3-[(4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid

C20H23N3O3 — CID 46285212

IUPAC3-[(4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
SMILESCc1ccc(C(=O)Nc2cc(C(=O)O)ccc2N2CCN(C)CC2)cc1
InChIInChI=1S/C20H23N3O3/c1-14-3-5-15(6-4-14)19(24)21-17-13-16(20(25)26)7-8-18(17)23-11-9-22(2)10-12-23/h3-8,13H,9-12H2,1-2H3,(H,21,24)(H,25,26)
InChIKeyFJWAKGGUZXRLAC-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.70
Rot. Bonds4

About 3-[(4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid

3-[(4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid (PubChem CID 46285212) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-[(4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-[(4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
PubChem CID46285212
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name3-[(4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
SMILESCc1ccc(C(=O)Nc2cc(C(=O)O)ccc2N2CCN(C)CC2)cc1
InChIInChI=1S/C20H23N3O3/c1-14-3-5-15(6-4-14)19(24)21-17-13-16(20(25)26)7-8-18(17)23-11-9-22(2)10-12-23/h3-8,13H,9-12H2,1-2H3,(H,21,24)(H,25,26)
InChIKeyFJWAKGGUZXRLAC-UHFFFAOYSA-N
XLogP2.70
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-methylbenzoyl)amino]-4-morpholin-4-ylbenzoic acid
CID 53052846
4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[(4-methylbenzoyl)amino]benzoic acid
CID 46285219
methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate
CID 6457150
3-[(2-chlorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46285198
3-[(4-methylbenzoyl)amino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid
CID 46285225
3-[(4-methylbenzoyl)amino]-4-pyrrolidin-1-ylbenzamide
CID 17470127
3-[(4-methylbenzoyl)amino]-4-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 95063995
methyl 3-[(4-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6456963
3,4-bis[(4-methylbenzoyl)amino]benzoic acid
CID 1296278
3-methyl-4-(4-methylpiperazin-1-yl)benzoic acid
CID 62121474
4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[(2-methylbenzoyl)amino]benzoic acid
CID 46285303
3,4-difluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 37441848

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid?
The IUPAC name of 3-[(4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid (CID 46285212) is 3-[(4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 3-[(4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 3-[(4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid is Cc1ccc(C(=O)Nc2cc(C(=O)O)ccc2N2CCN(C)CC2)cc1.
What is the InChIKey of 3-[(4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid?
The InChIKey is FJWAKGGUZXRLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-14-3-5-15(6-4-14)19(24)21-17-13-16(20(25)26)7-8-18(17)23-11-9-22(2)10-12-23/h3-8,13H,9-12H2,1-2H3,(H,21,24)(H,25,26).
What are the key properties of 3-[(4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid?
3-[(4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid has a molecular weight of 353.42 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 46285212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).