2-[4-[[methyl(pyridine-4-carbonyl)amino]methyl]phenyl]benzoic acid

C21H18N2O3 — CID 110097432

IUPAC2-[4-[[methyl(pyridine-4-carbonyl)amino]methyl]phenyl]benzoic acid
SMILESCN(Cc1ccc(-c2ccccc2C(=O)O)cc1)C(=O)c1ccncc1
InChIInChI=1S/C21H18N2O3/c1-23(20(24)17-10-12-22-13-11-17)14-15-6-8-16(9-7-15)18-4-2-3-5-19(18)21(25)26/h2-13H,14H2,1H3,(H,25,26)
InChIKeyHHYZRNVYGNGTDG-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.72
Rot. Bonds5

About 2-[4-[[methyl(pyridine-4-carbonyl)amino]methyl]phenyl]benzoic acid

2-[4-[[methyl(pyridine-4-carbonyl)amino]methyl]phenyl]benzoic acid (PubChem CID 110097432) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-[4-[[methyl(pyridine-4-carbonyl)amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[methyl(pyridine-4-carbonyl)amino]methyl]phenyl]benzoic acid
PubChem CID110097432
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name2-[4-[[methyl(pyridine-4-carbonyl)amino]methyl]phenyl]benzoic acid
SMILESCN(Cc1ccc(-c2ccccc2C(=O)O)cc1)C(=O)c1ccncc1
InChIInChI=1S/C21H18N2O3/c1-23(20(24)17-10-12-22-13-11-17)14-15-6-8-16(9-7-15)18-4-2-3-5-19(18)21(25)26/h2-13H,14H2,1H3,(H,25,26)
InChIKeyHHYZRNVYGNGTDG-UHFFFAOYSA-N
XLogP3.72
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-N-methylpyridine-4-carboxamide
CID 7038821
2-[4-[[benzoyl(butyl)amino]methyl]phenyl]benzoic acid
CID 162648208
2-[methyl-[(4-methylphenyl)methyl]carbamoyl]benzoic acid
CID 28798661
4-N-benzyl-4-N-methyl-1-N-(pyridin-4-ylmethyl)benzene-1,4-dicarboxamide
CID 109047086
N-methyl-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 78770926
2-[4-(2-methoxyethyl)phenyl]benzoic acid
CID 61025269
2-[(4-chlorophenyl)methyl-methylcarbamoyl]benzoic acid
CID 43399775
2-[4-[[(4-nitrobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid
CID 66773989
2-[4-[[N-(2-methylpropanoyl)anilino]methyl]phenyl]benzoic acid
CID 162647867
2-[6-[(pyridine-4-carbonylamino)methyl]-3-pyridinyl]benzoic acid
CID 110097479
2-(4-octylphenyl)benzoic acid
CID 23035037
N-methyl-2-phenyl-N-(pyridin-2-ylmethyl)benzamide
CID 55981283

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[methyl(pyridine-4-carbonyl)amino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[methyl(pyridine-4-carbonyl)amino]methyl]phenyl]benzoic acid (CID 110097432) is 2-[4-[[methyl(pyridine-4-carbonyl)amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[methyl(pyridine-4-carbonyl)amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[methyl(pyridine-4-carbonyl)amino]methyl]phenyl]benzoic acid is CN(Cc1ccc(-c2ccccc2C(=O)O)cc1)C(=O)c1ccncc1.
What is the InChIKey of 2-[4-[[methyl(pyridine-4-carbonyl)amino]methyl]phenyl]benzoic acid?
The InChIKey is HHYZRNVYGNGTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-23(20(24)17-10-12-22-13-11-17)14-15-6-8-16(9-7-15)18-4-2-3-5-19(18)21(25)26/h2-13H,14H2,1H3,(H,25,26).
What are the key properties of 2-[4-[[methyl(pyridine-4-carbonyl)amino]methyl]phenyl]benzoic acid?
2-[4-[[methyl(pyridine-4-carbonyl)amino]methyl]phenyl]benzoic acid has a molecular weight of 346.39 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[methyl(pyridine-4-carbonyl)amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 110097432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).