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

C15H20N2O — CID 14265719

IUPAC2-(1,3-diazepan-2-ylidene)-1-(2,4-dimethylphenyl)ethanone
SMILESCc1ccc(C(=O)C=C2NCCCCN2)c(C)c1
InChIInChI=1S/C15H20N2O/c1-11-5-6-13(12(2)9-11)14(18)10-15-16-7-3-4-8-17-15/h5-6,9-10,16-17H,3-4,7-8H2,1-2H3
InChIKeyGVKZNWHWTKSVGW-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.30
Rot. Bonds2

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

2-(1,3-diazepan-2-ylidene)-1-(2,4-dimethylphenyl)ethanone (PubChem CID 14265719) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-(1,3-diazepan-2-ylidene)-1-(2,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name2-(1,3-diazepan-2-ylidene)-1-(2,4-dimethylphenyl)ethanone
PubChem CID14265719
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name2-(1,3-diazepan-2-ylidene)-1-(2,4-dimethylphenyl)ethanone
SMILESCc1ccc(C(=O)C=C2NCCCCN2)c(C)c1
InChIInChI=1S/C15H20N2O/c1-11-5-6-13(12(2)9-11)14(18)10-15-16-7-3-4-8-17-15/h5-6,9-10,16-17H,3-4,7-8H2,1-2H3
InChIKeyGVKZNWHWTKSVGW-UHFFFAOYSA-N
XLogP2.30
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.30
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

4-[1-(1,3-Diazepan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,5,6-trifluorobenzene-1,3-dicarbonitrile
CID 46224841
1-(2,3,4,5-Tetrahydro-1h-benzo[c]azepin-8-yl)-ethanone
CID 10375247
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
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
2-(1,3-Diazepan-2-ylidene)-1-phenylethanone
CID 14265734
(Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 70542934
(Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-(4-methylphenyl)prop-2-en-1-one
CID 70544925
4-(3,4-Dibutylphenyl)-2-(fluoromethyl)-5-(methylamino)-1,2-dihydropyrrol-3-one
CID 20216665
2-(1,3-Diazepan-2-ylidene)-1-(4-fluorophenyl)ethanone
CID 141323881

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-diazepan-2-ylidene)-1-(2,4-dimethylphenyl)ethanone?
The IUPAC name of 2-(1,3-diazepan-2-ylidene)-1-(2,4-dimethylphenyl)ethanone (CID 14265719) is 2-(1,3-diazepan-2-ylidene)-1-(2,4-dimethylphenyl)ethanone.
What is the SMILES notation for 2-(1,3-diazepan-2-ylidene)-1-(2,4-dimethylphenyl)ethanone?
The canonical SMILES for 2-(1,3-diazepan-2-ylidene)-1-(2,4-dimethylphenyl)ethanone is Cc1ccc(C(=O)C=C2NCCCCN2)c(C)c1.
What is the InChIKey of 2-(1,3-diazepan-2-ylidene)-1-(2,4-dimethylphenyl)ethanone?
The InChIKey is GVKZNWHWTKSVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-11-5-6-13(12(2)9-11)14(18)10-15-16-7-3-4-8-17-15/h5-6,9-10,16-17H,3-4,7-8H2,1-2H3.
What are the key properties of 2-(1,3-diazepan-2-ylidene)-1-(2,4-dimethylphenyl)ethanone?
2-(1,3-diazepan-2-ylidene)-1-(2,4-dimethylphenyl)ethanone has a molecular weight of 244.34 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-diazepan-2-ylidene)-1-(2,4-dimethylphenyl)ethanone is sourced from PubChem (CID 14265719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).