(E)-1-(4-chlorophenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-en-1-one

C15H13ClN2O — CID 39346468

IUPAC(E)-1-(4-chlorophenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-en-1-one
SMILESCc1ccnc(N/C=C/C(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C15H13ClN2O/c1-11-6-8-17-15(10-11)18-9-7-14(19)12-2-4-13(16)5-3-12/h2-10H,1H3,(H,17,18)/b9-7+
InChIKeyOEDJJXCAUVUASZ-VQHVLOKHSA-N
MW272.74 g/mol
LogP3.85
Rot. Bonds4

About (E)-1-(4-chlorophenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-en-1-one

(E)-1-(4-chlorophenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-en-1-one (PubChem CID 39346468) has the molecular formula C15H13ClN2O and a molecular weight of 272.74 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-en-1-one
PubChem CID39346468
Molecular FormulaC15H13ClN2O
Molecular Weight272.74 g/mol
Exact Mass272.07
IUPAC Name(E)-1-(4-chlorophenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-en-1-one
SMILESCc1ccnc(N/C=C/C(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C15H13ClN2O/c1-11-6-8-17-15(10-11)18-9-7-14(19)12-2-4-13(16)5-3-12/h2-10H,1H3,(H,17,18)/b9-7+
InChIKeyOEDJJXCAUVUASZ-VQHVLOKHSA-N
XLogP3.85
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-en-1-one
CID 74662132
(Z)-3-[(4-methyl-2-pyridinyl)amino]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 139030138
(E)-1-(4-chlorophenyl)-3-(4-methylanilino)prop-2-en-1-one
CID 2290968
3-[(5-bromo-2-pyridinyl)amino]-1-(4-chlorophenyl)prop-2-en-1-one
CID 871054
2-N-(4-methyl-2-pyridinyl)pyridine-2,5-dicarboxamide
CID 47084943
(E)-3-(4-acetylanilino)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5409095
(Z)-3-[(5-chloro-2-pyridinyl)amino]-1-phenylprop-2-en-1-one
CID 18531510
4-(4-chlorophenyl)-N-(4-methyl-2-pyridinyl)butanamide
CID 47245712
N-(4-chlorophenyl)-4-methylpyridin-2-amine
CID 53414585
(Z)-1-phenyl-3-(pyridin-2-ylamino)prop-2-en-1-one
CID 5310821
1-(4-methoxyphenyl)-3-[(4-methyl-2-pyridinyl)amino]but-2-en-1-one
CID 23738501
3-(3,4-difluoroanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 171146601

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-en-1-one (CID 39346468) is (E)-1-(4-chlorophenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-en-1-one is Cc1ccnc(N/C=C/C(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-en-1-one?
The InChIKey is OEDJJXCAUVUASZ-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H13ClN2O/c1-11-6-8-17-15(10-11)18-9-7-14(19)12-2-4-13(16)5-3-12/h2-10H,1H3,(H,17,18)/b9-7+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-en-1-one has a molecular weight of 272.74 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-en-1-one is sourced from PubChem (CID 39346468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).