5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid

C21H24N2O3 — CID 94083649

IUPAC5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid
SMILESCc1ccc(C(=O)Nc2ccc(N3CCC[C@@H](C)C3)c(C(=O)O)c2)cc1
InChIInChI=1S/C21H24N2O3/c1-14-5-7-16(8-6-14)20(24)22-17-9-10-19(18(12-17)21(25)26)23-11-3-4-15(2)13-23/h5-10,12,15H,3-4,11,13H2,1-2H3,(H,22,24)(H,25,26)/t15-/m1/s1
InChIKeyGAKDIJMSVHKYCB-OAHLLOKOSA-N
MW352.43 g/mol
LogP4.18
Rot. Bonds4

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

5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid (PubChem CID 94083649) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid
PubChem CID94083649
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid
SMILESCc1ccc(C(=O)Nc2ccc(N3CCC[C@@H](C)C3)c(C(=O)O)c2)cc1
InChIInChI=1S/C21H24N2O3/c1-14-5-7-16(8-6-14)20(24)22-17-9-10-19(18(12-17)21(25)26)23-11-3-4-15(2)13-23/h5-10,12,15H,3-4,11,13H2,1-2H3,(H,22,24)(H,25,26)/t15-/m1/s1
InChIKeyGAKDIJMSVHKYCB-OAHLLOKOSA-N
XLogP4.18
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-benzamido-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 94083660
5-[(4-bromobenzoyl)amino]-2-[(3S)-3-methylpiperidin-1-yl]benzoic acid
CID 94083663
5-[(2-methylbenzoyl)amino]-2-(3-methylpiperidin-1-yl)benzoic acid
CID 50807443
2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid
CID 94083629
3-[(4-methylbenzoyl)amino]-4-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 95063995
2-(3-methylpiperidin-1-yl)-5-(propanoylamino)benzoic acid
CID 50807477
5-[(2-fluorobenzoyl)amino]-2-(3-methylpiperidin-1-yl)benzoic acid
CID 50807442
5-[(4-chlorobenzoyl)amino]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]benzoic acid
CID 7179760
5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 92877321
5-[(4-bromobenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid
CID 50807368
4-methyl-N-[3-methyl-4-[[2-(3-methylpiperidin-1-yl)acetyl]amino]phenyl]benzamide
CID 3206736
5-[(4-methylbenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060671

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid?
The IUPAC name of 5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid (CID 94083649) is 5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid.
What is the SMILES notation for 5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid?
The canonical SMILES for 5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid is Cc1ccc(C(=O)Nc2ccc(N3CCC[C@@H](C)C3)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid?
The InChIKey is GAKDIJMSVHKYCB-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-14-5-7-16(8-6-14)20(24)22-17-9-10-19(18(12-17)21(25)26)23-11-3-4-15(2)13-23/h5-10,12,15H,3-4,11,13H2,1-2H3,(H,22,24)(H,25,26)/t15-/m1/s1.
What are the key properties of 5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid?
5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid has a molecular weight of 352.43 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid is sourced from PubChem (CID 94083649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).