5-benzamido-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid

C20H22N2O3 — CID 94083660

IUPAC5-benzamido-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid
SMILESC[C@@H]1CCCN(c2ccc(NC(=O)c3ccccc3)cc2C(=O)O)C1
InChIInChI=1S/C20H22N2O3/c1-14-6-5-11-22(13-14)18-10-9-16(12-17(18)20(24)25)21-19(23)15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3,(H,21,23)(H,24,25)/t14-/m1/s1
InChIKeyQHUFSVMYDAZKQG-CQSZACIVSA-N
MW338.41 g/mol
LogP3.87
Rot. Bonds4

About 5-benzamido-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid

5-benzamido-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid (PubChem CID 94083660) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 5-benzamido-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-benzamido-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid
PubChem CID94083660
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name5-benzamido-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid
SMILESC[C@@H]1CCCN(c2ccc(NC(=O)c3ccccc3)cc2C(=O)O)C1
InChIInChI=1S/C20H22N2O3/c1-14-6-5-11-22(13-14)18-10-9-16(12-17(18)20(24)25)21-19(23)15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3,(H,21,23)(H,24,25)/t14-/m1/s1
InChIKeyQHUFSVMYDAZKQG-CQSZACIVSA-N
XLogP3.87
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.87
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-[(4-methylbenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 94083649
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
5-[(2-fluorobenzoyl)amino]-2-(3-methylpiperidin-1-yl)benzoic acid
CID 50807442
2-(3-methylpiperidin-1-yl)-5-(propanoylamino)benzoic acid
CID 50807477
N-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]benzamide
CID 1066165
N-[3-(4-methylpiperidine-1-carbonyl)-4-(4-methylpiperidin-1-yl)phenyl]benzamide
CID 1066436
5-[(4-chlorobenzoyl)amino]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]benzoic acid
CID 7179760
5-[(4-bromobenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid
CID 50807368
2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid
CID 94083629
5-benzamido-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 1064478
5-benzamido-N-[(1S)-1-phenylethyl]-2-pyrrolidin-1-ylbenzamide
CID 1063350

Frequently Asked Questions

What is the IUPAC name of 5-benzamido-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid?
The IUPAC name of 5-benzamido-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid (CID 94083660) is 5-benzamido-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid.
What is the SMILES notation for 5-benzamido-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid?
The canonical SMILES for 5-benzamido-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid is C[C@@H]1CCCN(c2ccc(NC(=O)c3ccccc3)cc2C(=O)O)C1.
What is the InChIKey of 5-benzamido-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid?
The InChIKey is QHUFSVMYDAZKQG-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-14-6-5-11-22(13-14)18-10-9-16(12-17(18)20(24)25)21-19(23)15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3,(H,21,23)(H,24,25)/t14-/m1/s1.
What are the key properties of 5-benzamido-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid?
5-benzamido-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid has a molecular weight of 338.41 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzamido-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid is sourced from PubChem (CID 94083660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).