2-(1,3-diazinan-2-ylidene)-1-(2,4-dimethylphenyl)ethanone

C14H18N2O — CID 14265713

IUPAC2-(1,3-diazinan-2-ylidene)-1-(2,4-dimethylphenyl)ethanone
SMILESCc1ccc(C(=O)C=C2NCCCN2)c(C)c1
InChIInChI=1S/C14H18N2O/c1-10-4-5-12(11(2)8-10)13(17)9-14-15-6-3-7-16-14/h4-5,8-9,15-16H,3,6-7H2,1-2H3
InChIKeyJCPZGKSVMRDDHD-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.91
Rot. Bonds2

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

2-(1,3-diazinan-2-ylidene)-1-(2,4-dimethylphenyl)ethanone (PubChem CID 14265713) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-(1,3-diazinan-2-ylidene)-1-(2,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name2-(1,3-diazinan-2-ylidene)-1-(2,4-dimethylphenyl)ethanone
PubChem CID14265713
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name2-(1,3-diazinan-2-ylidene)-1-(2,4-dimethylphenyl)ethanone
SMILESCc1ccc(C(=O)C=C2NCCCN2)c(C)c1
InChIInChI=1S/C14H18N2O/c1-10-4-5-12(11(2)8-10)13(17)9-14-15-6-3-7-16-14/h4-5,8-9,15-16H,3,6-7H2,1-2H3
InChIKeyJCPZGKSVMRDDHD-UHFFFAOYSA-N
XLogP1.91
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.91
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

Piperidin-4-yl-(2,4,6-trimethylphenyl)methanone
CID 2741683
2-(1,3-Diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone
CID 10922028
4-(2,4-Dimethylbenzoyl)piperidine hydrochloride
CID 43810626
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-Diazinan-2-ylidene)-1-(2,4-dimethylphenyl)-3-phenylpropan-1-one
CID 14265716
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
Ethanone, 2-(2-imidazolidinylidene)-1-(4-methylphenyl)-
CID 10655727
2-(1,3-Diazepan-2-ylidene)-1-(4-methylphenyl)ethanone
CID 14265718
(Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 70542934

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-diazinan-2-ylidene)-1-(2,4-dimethylphenyl)ethanone?
The IUPAC name of 2-(1,3-diazinan-2-ylidene)-1-(2,4-dimethylphenyl)ethanone (CID 14265713) is 2-(1,3-diazinan-2-ylidene)-1-(2,4-dimethylphenyl)ethanone.
What is the SMILES notation for 2-(1,3-diazinan-2-ylidene)-1-(2,4-dimethylphenyl)ethanone?
The canonical SMILES for 2-(1,3-diazinan-2-ylidene)-1-(2,4-dimethylphenyl)ethanone is Cc1ccc(C(=O)C=C2NCCCN2)c(C)c1.
What is the InChIKey of 2-(1,3-diazinan-2-ylidene)-1-(2,4-dimethylphenyl)ethanone?
The InChIKey is JCPZGKSVMRDDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-10-4-5-12(11(2)8-10)13(17)9-14-15-6-3-7-16-14/h4-5,8-9,15-16H,3,6-7H2,1-2H3.
What are the key properties of 2-(1,3-diazinan-2-ylidene)-1-(2,4-dimethylphenyl)ethanone?
2-(1,3-diazinan-2-ylidene)-1-(2,4-dimethylphenyl)ethanone has a molecular weight of 230.31 g/mol, XLogP of 1.91, 2 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)ethanone is sourced from PubChem (CID 14265713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).