2-[[[5-(3-phenylprop-1-ynyl)pyridine-3-carbonyl]amino]methyl]benzoic acid

C23H18N2O3 — CID 90979580

IUPAC2-[[[5-(3-phenylprop-1-ynyl)pyridine-3-carbonyl]amino]methyl]benzoic acid
SMILESO=C(NCc1ccccc1C(=O)O)c1cncc(C#CCc2ccccc2)c1
InChIInChI=1S/C23H18N2O3/c26-22(25-16-19-11-4-5-12-21(19)23(27)28)20-13-18(14-24-15-20)10-6-9-17-7-2-1-3-8-17/h1-5,7-8,11-15H,9,16H2,(H,25,26)(H,27,28)
InChIKeyCNXQEQLBVHJAES-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.30
Rot. Bonds5

About 2-[[[5-(3-phenylprop-1-ynyl)pyridine-3-carbonyl]amino]methyl]benzoic acid

2-[[[5-(3-phenylprop-1-ynyl)pyridine-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 90979580) has the molecular formula C23H18N2O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-[[[5-(3-phenylprop-1-ynyl)pyridine-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[[5-(3-phenylprop-1-ynyl)pyridine-3-carbonyl]amino]methyl]benzoic acid
PubChem CID90979580
Molecular FormulaC23H18N2O3
Molecular Weight370.41 g/mol
Exact Mass370.13
IUPAC Name2-[[[5-(3-phenylprop-1-ynyl)pyridine-3-carbonyl]amino]methyl]benzoic acid
SMILESO=C(NCc1ccccc1C(=O)O)c1cncc(C#CCc2ccccc2)c1
InChIInChI=1S/C23H18N2O3/c26-22(25-16-19-11-4-5-12-21(19)23(27)28)20-13-18(14-24-15-20)10-6-9-17-7-2-1-3-8-17/h1-5,7-8,11-15H,9,16H2,(H,25,26)(H,27,28)
InChIKeyCNXQEQLBVHJAES-UHFFFAOYSA-N
XLogP3.30
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[[5-(4-methylphenyl)pyridine-3-carbonyl]amino]methyl]benzoic acid
CID 167762508
N-[(4-methylphenyl)methyl]-3-(3-phenylprop-1-ynyl)benzamide
CID 142234863
5-(3-aminoprop-1-ynyl)-N-(1,2-oxazol-5-ylmethyl)pyridine-3-carboxamide
CID 106422423
5-(4-hydroxybut-1-ynyl)-N-(1,2-oxazol-5-ylmethyl)pyridine-3-carboxamide
CID 106422355
N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide
CID 115991509
5-(4-acetylpiperazine-1-carbonyl)-N-benzylpyridine-3-carboxamide
CID 109104756
5-(4-benzylpiperidin-1-yl)-N-[(2-methylphenyl)methyl]pyridine-3-carboxamide
CID 109231990
5-(4-hydroxybut-1-ynyl)-N-(1,2-oxazol-3-ylmethyl)pyridine-3-carboxamide
CID 81177032
N-[(2-bromophenyl)methyl]-5-hydroxypyridine-3-carboxamide
CID 63852378
N-(2-amino-2-oxoethyl)-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide
CID 54975137
5-N-[(2-fluorophenyl)methyl]-3-N-(pyridin-4-ylmethyl)pyridine-3,5-dicarboxamide
CID 109105507
5-(4-cyanoanilino)-N-[(2-methylphenyl)methyl]pyridine-3-carboxamide
CID 109232074

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-(3-phenylprop-1-ynyl)pyridine-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 2-[[[5-(3-phenylprop-1-ynyl)pyridine-3-carbonyl]amino]methyl]benzoic acid (CID 90979580) is 2-[[[5-(3-phenylprop-1-ynyl)pyridine-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[[5-(3-phenylprop-1-ynyl)pyridine-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-[[[5-(3-phenylprop-1-ynyl)pyridine-3-carbonyl]amino]methyl]benzoic acid is O=C(NCc1ccccc1C(=O)O)c1cncc(C#CCc2ccccc2)c1.
What is the InChIKey of 2-[[[5-(3-phenylprop-1-ynyl)pyridine-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is CNXQEQLBVHJAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3/c26-22(25-16-19-11-4-5-12-21(19)23(27)28)20-13-18(14-24-15-20)10-6-9-17-7-2-1-3-8-17/h1-5,7-8,11-15H,9,16H2,(H,25,26)(H,27,28).
What are the key properties of 2-[[[5-(3-phenylprop-1-ynyl)pyridine-3-carbonyl]amino]methyl]benzoic acid?
2-[[[5-(3-phenylprop-1-ynyl)pyridine-3-carbonyl]amino]methyl]benzoic acid has a molecular weight of 370.41 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-(3-phenylprop-1-ynyl)pyridine-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 90979580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).