2-[[[5-(4-methylphenyl)pyridine-3-carbonyl]amino]methyl]benzoic acid

C21H18N2O3 — CID 167762508

IUPAC2-[[[5-(4-methylphenyl)pyridine-3-carbonyl]amino]methyl]benzoic acid
SMILESCc1ccc(-c2cncc(C(=O)NCc3ccccc3C(=O)O)c2)cc1
InChIInChI=1S/C21H18N2O3/c1-14-6-8-15(9-7-14)17-10-18(12-22-11-17)20(24)23-13-16-4-2-3-5-19(16)21(25)26/h2-12H,13H2,1H3,(H,23,24)(H,25,26)
InChIKeyPHHGTOAMBRQJQH-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.69
Rot. Bonds5

About 2-[[[5-(4-methylphenyl)pyridine-3-carbonyl]amino]methyl]benzoic acid

2-[[[5-(4-methylphenyl)pyridine-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 167762508) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-[[[5-(4-methylphenyl)pyridine-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[[5-(4-methylphenyl)pyridine-3-carbonyl]amino]methyl]benzoic acid
PubChem CID167762508
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name2-[[[5-(4-methylphenyl)pyridine-3-carbonyl]amino]methyl]benzoic acid
SMILESCc1ccc(-c2cncc(C(=O)NCc3ccccc3C(=O)O)c2)cc1
InChIInChI=1S/C21H18N2O3/c1-14-6-8-15(9-7-14)17-10-18(12-22-11-17)20(24)23-13-16-4-2-3-5-19(16)21(25)26/h2-12H,13H2,1H3,(H,23,24)(H,25,26)
InChIKeyPHHGTOAMBRQJQH-UHFFFAOYSA-N
XLogP3.69
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-methylphenyl)-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
CID 136514307
5-(4-hydroxyphenyl)-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide
CID 58833166
2-[[[5-(3-phenylprop-1-ynyl)pyridine-3-carbonyl]amino]methyl]benzoic acid
CID 90979580
N-benzyl-5-(4-methoxyphenyl)pyridine-3-carboxamide
CID 53020816
N-butyl-5-(4-methylphenyl)pyridine-3-carboxamide
CID 53020757
N-[2-(dimethylamino)ethyl]-5-(4-methylphenyl)pyridine-3-carboxamide
CID 46743906
5-(4-fluorophenyl)-N-[(3-methylphenyl)methyl]pyridine-3-carboxamide
CID 53020754
N-(2-methylpropyl)-5-phenylpyridine-3-carboxamide
CID 42845323
N-benzyl-5-(4-methylanilino)pyridine-3-carboxamide
CID 109231691
3-N-[(2-methylphenyl)methyl]-5-N-(1-phenylethyl)pyridine-3,5-dicarboxamide
CID 109105087
3-N-[(2-methylphenyl)methyl]-5-N-(pyridin-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 109105096
5-(4-phenoxyphenyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
CID 46032971

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-(4-methylphenyl)pyridine-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 2-[[[5-(4-methylphenyl)pyridine-3-carbonyl]amino]methyl]benzoic acid (CID 167762508) is 2-[[[5-(4-methylphenyl)pyridine-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[[5-(4-methylphenyl)pyridine-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-[[[5-(4-methylphenyl)pyridine-3-carbonyl]amino]methyl]benzoic acid is Cc1ccc(-c2cncc(C(=O)NCc3ccccc3C(=O)O)c2)cc1.
What is the InChIKey of 2-[[[5-(4-methylphenyl)pyridine-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is PHHGTOAMBRQJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-14-6-8-15(9-7-14)17-10-18(12-22-11-17)20(24)23-13-16-4-2-3-5-19(16)21(25)26/h2-12H,13H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 2-[[[5-(4-methylphenyl)pyridine-3-carbonyl]amino]methyl]benzoic acid?
2-[[[5-(4-methylphenyl)pyridine-3-carbonyl]amino]methyl]benzoic acid has a molecular weight of 346.39 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-(4-methylphenyl)pyridine-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 167762508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).