3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzoic acid

C16H14N2O3 — CID 60893874

IUPAC3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzoic acid
SMILESO=C(/C=C/c1cccnc1)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C16H14N2O3/c19-15(7-6-12-4-2-8-17-10-12)18-11-13-3-1-5-14(9-13)16(20)21/h1-10H,11H2,(H,18,19)(H,20,21)/b7-6+
InChIKeySURBSKWHQREDLZ-VOTSOKGWSA-N
MW282.30 g/mol
LogP2.11
Rot. Bonds5

About 3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzoic acid

3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzoic acid (PubChem CID 60893874) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzoic acid
PubChem CID60893874
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzoic acid
SMILESO=C(/C=C/c1cccnc1)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C16H14N2O3/c19-15(7-6-12-4-2-8-17-10-12)18-11-13-3-1-5-14(9-13)16(20)21/h1-10H,11H2,(H,18,19)(H,20,21)/b7-6+
InChIKeySURBSKWHQREDLZ-VOTSOKGWSA-N
XLogP2.11
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzamide
CID 33097751
3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 84761715
N-[3-[[[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl]pyridine-3-carboxamide
CID 108926500
3-[(3-pyridin-2-ylprop-2-enoylamino)methyl]benzoic acid
CID 126802887
(E)-3-pyridin-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 38108420
3-[[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 108767687
3-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 108767692
(E)-3-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 27396984
(E)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-pyridin-3-ylprop-2-enamide
CID 51078197
3-(pyridin-3-ylmethylcarbamoyl)benzoic acid
CID 43452921
(E)-N-[(4-morpholin-4-ylphenyl)methyl]-3-pyridin-3-ylprop-2-enamide
CID 51092491
(E)-3-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 847396

Frequently Asked Questions

What is the IUPAC name of 3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzoic acid (CID 60893874) is 3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzoic acid is O=C(/C=C/c1cccnc1)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzoic acid?
The InChIKey is SURBSKWHQREDLZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H14N2O3/c19-15(7-6-12-4-2-8-17-10-12)18-11-13-3-1-5-14(9-13)16(20)21/h1-10H,11H2,(H,18,19)(H,20,21)/b7-6+.
What are the key properties of 3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzoic acid?
3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzoic acid has a molecular weight of 282.30 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 60893874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).