(E)-3-phenylprop-2-enoic acid;N-(propan-2-ylideneamino)pyridine-4-carboxamide

C18H19N3O3 — CID 139061792

IUPAC(E)-3-phenylprop-2-enoic acid;N-(propan-2-ylideneamino)pyridine-4-carboxamide
SMILESCC(C)=NNC(=O)c1ccncc1.O=C(O)/C=C/c1ccccc1
InChIInChI=1S/C9H11N3O.C9H8O2/c1-7(2)11-12-9(13)8-3-5-10-6-4-8;10-9(11)7-6-8-4-2-1-3-5-8/h3-6H,1-2H3,(H,12,13);1-7H,(H,10,11)/b;7-6+
InChIKeyJQPHEZZITOJWBJ-UETGHTDLSA-N
MW325.37 g/mol
LogP2.99
Rot. Bonds4

About (E)-3-phenylprop-2-enoic acid;N-(propan-2-ylideneamino)pyridine-4-carboxamide

(E)-3-phenylprop-2-enoic acid;N-(propan-2-ylideneamino)pyridine-4-carboxamide (PubChem CID 139061792) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is (E)-3-phenylprop-2-enoic acid;N-(propan-2-ylideneamino)pyridine-4-carboxamide.

Molecular Properties

Compound Name(E)-3-phenylprop-2-enoic acid;N-(propan-2-ylideneamino)pyridine-4-carboxamide
PubChem CID139061792
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name(E)-3-phenylprop-2-enoic acid;N-(propan-2-ylideneamino)pyridine-4-carboxamide
SMILESCC(C)=NNC(=O)c1ccncc1.O=C(O)/C=C/c1ccccc1
InChIInChI=1S/C9H11N3O.C9H8O2/c1-7(2)11-12-9(13)8-3-5-10-6-4-8;10-9(11)7-6-8-4-2-1-3-5-8/h3-6H,1-2H3,(H,12,13);1-7H,(H,10,11)/b;7-6+
InChIKeyJQPHEZZITOJWBJ-UETGHTDLSA-N
XLogP2.99
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-phenylprop-2-enoic acid;N-(propan-2-ylideneamino)pyridine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 724511
3-[3-(pyridine-4-carbonylamino)phenyl]prop-2-enoic acid
CID 76907802
N'-(4-phenylbuta-1,3-dien-2-yl)pyridine-4-carbohydrazide
CID 7000114
N-(1,3-diphenylprop-2-enylideneamino)benzamide
CID 3091818
N-[(E)-[(2E)-1,2-diphenyl-2-(pyridine-4-carbonylhydrazinylidene)ethylidene]amino]pyridine-4-carboxamide
CID 46202828
4-bromo-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 6948702
4-bromo-N-(4-phenylbut-3-en-2-ylideneamino)benzamide
CID 834129
(E)-3-phenyl-1-pyridin-4-ylprop-2-en-1-one
CID 5355548
N-[(E)-1-pyridin-4-ylethylideneamino]pyridine-4-carboxamide
CID 5402716
(Z)-3-phenylprop-2-enoic acid
CID 5372954
2-[(Z)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]benzoate
CID 7434547
4-methoxy-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 7348333

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenylprop-2-enoic acid;N-(propan-2-ylideneamino)pyridine-4-carboxamide?
The IUPAC name of (E)-3-phenylprop-2-enoic acid;N-(propan-2-ylideneamino)pyridine-4-carboxamide (CID 139061792) is (E)-3-phenylprop-2-enoic acid;N-(propan-2-ylideneamino)pyridine-4-carboxamide.
What is the SMILES notation for (E)-3-phenylprop-2-enoic acid;N-(propan-2-ylideneamino)pyridine-4-carboxamide?
The canonical SMILES for (E)-3-phenylprop-2-enoic acid;N-(propan-2-ylideneamino)pyridine-4-carboxamide is CC(C)=NNC(=O)c1ccncc1.O=C(O)/C=C/c1ccccc1.
What is the InChIKey of (E)-3-phenylprop-2-enoic acid;N-(propan-2-ylideneamino)pyridine-4-carboxamide?
The InChIKey is JQPHEZZITOJWBJ-UETGHTDLSA-N. The full InChI is InChI=1S/C9H11N3O.C9H8O2/c1-7(2)11-12-9(13)8-3-5-10-6-4-8;10-9(11)7-6-8-4-2-1-3-5-8/h3-6H,1-2H3,(H,12,13);1-7H,(H,10,11)/b;7-6+.
What are the key properties of (E)-3-phenylprop-2-enoic acid;N-(propan-2-ylideneamino)pyridine-4-carboxamide?
(E)-3-phenylprop-2-enoic acid;N-(propan-2-ylideneamino)pyridine-4-carboxamide has a molecular weight of 325.37 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenylprop-2-enoic acid;N-(propan-2-ylideneamino)pyridine-4-carboxamide is sourced from PubChem (CID 139061792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).