2-(1,3-diazinan-2-ylidene)-1-(2,4-dimethylphenyl)-3-phenylpropan-1-one

C21H24N2O — CID 14265716

IUPAC2-(1,3-diazinan-2-ylidene)-1-(2,4-dimethylphenyl)-3-phenylpropan-1-one
SMILESCc1ccc(C(=O)C(Cc2ccccc2)=C2NCCCN2)c(C)c1
InChIInChI=1S/C21H24N2O/c1-15-9-10-18(16(2)13-15)20(24)19(21-22-11-6-12-23-21)14-17-7-4-3-5-8-17/h3-5,7-10,13,22-23H,6,11-12,14H2,1-2H3
InChIKeyOZYUEVQDTZLUKQ-UHFFFAOYSA-N
MW320.44 g/mol
LogP3.52
Rot. Bonds4

About 2-(1,3-diazinan-2-ylidene)-1-(2,4-dimethylphenyl)-3-phenylpropan-1-one

2-(1,3-diazinan-2-ylidene)-1-(2,4-dimethylphenyl)-3-phenylpropan-1-one (PubChem CID 14265716) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is 2-(1,3-diazinan-2-ylidene)-1-(2,4-dimethylphenyl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name2-(1,3-diazinan-2-ylidene)-1-(2,4-dimethylphenyl)-3-phenylpropan-1-one
PubChem CID14265716
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name2-(1,3-diazinan-2-ylidene)-1-(2,4-dimethylphenyl)-3-phenylpropan-1-one
SMILESCc1ccc(C(=O)C(Cc2ccccc2)=C2NCCCN2)c(C)c1
InChIInChI=1S/C21H24N2O/c1-15-9-10-18(16(2)13-15)20(24)19(21-22-11-6-12-23-21)14-17-7-4-3-5-8-17/h3-5,7-10,13,22-23H,6,11-12,14H2,1-2H3
InChIKeyOZYUEVQDTZLUKQ-UHFFFAOYSA-N
XLogP3.52
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.52
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-(4-biphenylylcarbonyl)-N-ethyl-1-piperidinecarboxamide
CID 23723782
4-[1-(1,3-Diazinan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,5,6-trifluorobenzene-1,3-dicarbonitrile
CID 46224805
Ethanone, 1-phenyl-2-(tetrahydro-2(1H)-pyrimidinylidene)-
CID 359959
2-(1,3-Diazepan-2-ylidene)-1-(2,4-dimethylphenyl)-3-phenylpropan-1-one
CID 14265721
8-(2,4-dimethylbenzoyl)-2,3,4,7-tetrahydro-1H-pyrrolo[1,2-a]pyrimidin-6-one
CID 14265732
2-(4-Methylbenzoylmethylene)hexahydropyrimidine
CID 10560683
(Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 70542934
1-[4-[(4-Fluoro-3-methylphenyl)-piperidin-4-ylidenemethyl]phenyl]ethanone
CID 23383798
1-[4-[Piperidin-4-ylidene-[2-(trifluoromethyl)phenyl]methyl]phenyl]ethanone
CID 23383803
4-(2,4-Dimethylbenzoyl)piperidine
CID 24689344
2-(5-Benzyl-1,3-diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone
CID 59995880
2-(1,3-Diazinan-2-ylidene)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 141152788

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-diazinan-2-ylidene)-1-(2,4-dimethylphenyl)-3-phenylpropan-1-one?
The IUPAC name of 2-(1,3-diazinan-2-ylidene)-1-(2,4-dimethylphenyl)-3-phenylpropan-1-one (CID 14265716) is 2-(1,3-diazinan-2-ylidene)-1-(2,4-dimethylphenyl)-3-phenylpropan-1-one.
What is the SMILES notation for 2-(1,3-diazinan-2-ylidene)-1-(2,4-dimethylphenyl)-3-phenylpropan-1-one?
The canonical SMILES for 2-(1,3-diazinan-2-ylidene)-1-(2,4-dimethylphenyl)-3-phenylpropan-1-one is Cc1ccc(C(=O)C(Cc2ccccc2)=C2NCCCN2)c(C)c1.
What is the InChIKey of 2-(1,3-diazinan-2-ylidene)-1-(2,4-dimethylphenyl)-3-phenylpropan-1-one?
The InChIKey is OZYUEVQDTZLUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O/c1-15-9-10-18(16(2)13-15)20(24)19(21-22-11-6-12-23-21)14-17-7-4-3-5-8-17/h3-5,7-10,13,22-23H,6,11-12,14H2,1-2H3.
What are the key properties of 2-(1,3-diazinan-2-ylidene)-1-(2,4-dimethylphenyl)-3-phenylpropan-1-one?
2-(1,3-diazinan-2-ylidene)-1-(2,4-dimethylphenyl)-3-phenylpropan-1-one has a molecular weight of 320.44 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-diazinan-2-ylidene)-1-(2,4-dimethylphenyl)-3-phenylpropan-1-one is sourced from PubChem (CID 14265716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).