3-methyl-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid

C16H14N2O3 — CID 43169386

IUPAC3-methyl-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)/C=C/c1cccnc1
InChIInChI=1S/C16H14N2O3/c1-11-9-13(16(20)21)5-6-14(11)18-15(19)7-4-12-3-2-8-17-10-12/h2-10H,1H3,(H,18,19)(H,20,21)/b7-4+
InChIKeyYSMZSUNGYBBPCH-QPJJXVBHSA-N
MW282.30 g/mol
LogP2.74
Rot. Bonds4

About 3-methyl-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid

3-methyl-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid (PubChem CID 43169386) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-methyl-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid
PubChem CID43169386
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name3-methyl-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)/C=C/c1cccnc1
InChIInChI=1S/C16H14N2O3/c1-11-9-13(16(20)21)5-6-14(11)18-15(19)7-4-12-3-2-8-17-10-12/h2-10H,1H3,(H,18,19)(H,20,21)/b7-4+
InChIKeyYSMZSUNGYBBPCH-QPJJXVBHSA-N
XLogP2.74
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.74
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

(Z)-N-(2,5-dimethylphenyl)-3-pyridin-3-ylprop-2-enamide
CID 97376539
2-methyl-5-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid
CID 77003813
2-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid
CID 68947325
(E)-N-(2,4-difluorophenyl)-3-pyridin-3-ylprop-2-enamide
CID 47148193
3,4-bis[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 35209489
N-(3-methylphenyl)-3-pyridin-3-ylprop-2-enamide
CID 71899114
N-(3-fluoro-4-methylphenyl)-4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)benzamide
CID 67494655
(E)-N-(2-ethylphenyl)-3-pyridin-3-ylprop-2-enamide
CID 47148246
(E)-N-(2-aminophenyl)-3-pyridin-3-ylprop-2-enamide
CID 168818983
N-[4-methyl-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 88558688
N-methyl-3-pyridin-3-ylprop-2-enamide
CID 73116356
3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzoic acid
CID 60893874

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-methyl-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid (CID 43169386) is 3-methyl-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-methyl-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-methyl-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid is Cc1cc(C(=O)O)ccc1NC(=O)/C=C/c1cccnc1.
What is the InChIKey of 3-methyl-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid?
The InChIKey is YSMZSUNGYBBPCH-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-11-9-13(16(20)21)5-6-14(11)18-15(19)7-4-12-3-2-8-17-10-12/h2-10H,1H3,(H,18,19)(H,20,21)/b7-4+.
What are the key properties of 3-methyl-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid?
3-methyl-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid has a molecular weight of 282.30 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 43169386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).