1-[4-[2-ethenyl-3-(propan-2-ylideneamino)imidazol-4-yl]phenyl]ethanone

C16H17N3O — CID 143692339

IUPAC1-[4-[2-ethenyl-3-(propan-2-ylideneamino)imidazol-4-yl]phenyl]ethanone
SMILESC=Cc1ncc(-c2ccc(C(C)=O)cc2)n1N=C(C)C
InChIInChI=1S/C16H17N3O/c1-5-16-17-10-15(19(16)18-11(2)3)14-8-6-13(7-9-14)12(4)20/h5-10H,1H2,2-4H3
InChIKeyTXGJUEWTWGYVMF-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.64
Rot. Bonds4

About 1-[4-[2-ethenyl-3-(propan-2-ylideneamino)imidazol-4-yl]phenyl]ethanone

1-[4-[2-ethenyl-3-(propan-2-ylideneamino)imidazol-4-yl]phenyl]ethanone (PubChem CID 143692339) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-[4-[2-ethenyl-3-(propan-2-ylideneamino)imidazol-4-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-ethenyl-3-(propan-2-ylideneamino)imidazol-4-yl]phenyl]ethanone
PubChem CID143692339
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name1-[4-[2-ethenyl-3-(propan-2-ylideneamino)imidazol-4-yl]phenyl]ethanone
SMILESC=Cc1ncc(-c2ccc(C(C)=O)cc2)n1N=C(C)C
InChIInChI=1S/C16H17N3O/c1-5-16-17-10-15(19(16)18-11(2)3)14-8-6-13(7-9-14)12(4)20/h5-10H,1H2,2-4H3
InChIKeyTXGJUEWTWGYVMF-UHFFFAOYSA-N
XLogP3.64
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

7-(2-(1H-Imidazol-1-yl)-5-methylimidazo(1,5-b)pyridazin-7-yl)-1-phenyl-1-heptanone
CID 189892
7-(5-Methylimidazo[1,5-b]pyridazin-7-yl)-1-phenyl-1-heptanone
CID 455577
4-[3-Azanyl-6-[1-Methyl-5-(1-Phenylcyclopropyl)-1,2,4-Triazol-3-Yl]pyrazin-2-Yl]benzamide
CID 126480574
7-(2-Chloroimidazo[1,5-b]pyridazin-7-yl)-1-heptanone
CID 455574
7-[5-Methyl-2-(1-pyrrolyl)imidazo[1,5-b]pyridazin-7-yl]-1-phenyl-1-heptanone
CID 455585
7-[5-Methyl-2-(triazol-1-yl)imidazo[1,5-b]pyridazin-7-yl]-1-phenyl-heptan-1-one
CID 455588
7-[2-(5-Methylimidazol-1-yl)-5-methylimidazo[1,5-b]pyridazin-7-yl]-1-phenyl-1-heptanone
CID 455591
7-[2-(4-Methylimidazol-1-yl)-5-methylimidazo[1,5-b]pyridazin-7-yl]-1-phenyl-1-heptanone
CID 455592
7-[2-(2-Methylimidazol-1-yl)-5-methylimidazo[1,5-b]pyridazin-7-yl]-1-phenyl-1-heptanone
CID 455593
7-[5-Methyl-2-(triazol-2-yl)imidazo[1,5-b]pyridazin-7-yl]-1-phenyl-heptan-1-one
CID 455590
4-(5-Imidazol-1-ylmethyl-pyridin-2-yl)-benzaldehyde
CID 70683111
(4-methylphenyl)-[5-(4-methylphenyl)-1H-imidazol-2-yl]methanone
CID 11087037

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-ethenyl-3-(propan-2-ylideneamino)imidazol-4-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[2-ethenyl-3-(propan-2-ylideneamino)imidazol-4-yl]phenyl]ethanone (CID 143692339) is 1-[4-[2-ethenyl-3-(propan-2-ylideneamino)imidazol-4-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-ethenyl-3-(propan-2-ylideneamino)imidazol-4-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-ethenyl-3-(propan-2-ylideneamino)imidazol-4-yl]phenyl]ethanone is C=Cc1ncc(-c2ccc(C(C)=O)cc2)n1N=C(C)C.
What is the InChIKey of 1-[4-[2-ethenyl-3-(propan-2-ylideneamino)imidazol-4-yl]phenyl]ethanone?
The InChIKey is TXGJUEWTWGYVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-5-16-17-10-15(19(16)18-11(2)3)14-8-6-13(7-9-14)12(4)20/h5-10H,1H2,2-4H3.
What are the key properties of 1-[4-[2-ethenyl-3-(propan-2-ylideneamino)imidazol-4-yl]phenyl]ethanone?
1-[4-[2-ethenyl-3-(propan-2-ylideneamino)imidazol-4-yl]phenyl]ethanone has a molecular weight of 267.33 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-ethenyl-3-(propan-2-ylideneamino)imidazol-4-yl]phenyl]ethanone is sourced from PubChem (CID 143692339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).