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

C22H26N2O — CID 14265721

IUPAC2-(1,3-diazepan-2-ylidene)-1-(2,4-dimethylphenyl)-3-phenylpropan-1-one
SMILESCc1ccc(C(=O)C(Cc2ccccc2)=C2NCCCCN2)c(C)c1
InChIInChI=1S/C22H26N2O/c1-16-10-11-19(17(2)14-16)21(25)20(15-18-8-4-3-5-9-18)22-23-12-6-7-13-24-22/h3-5,8-11,14,23-24H,6-7,12-13,15H2,1-2H3
InChIKeyOJXJTZYZTUWGEN-UHFFFAOYSA-N
MW334.46 g/mol
LogP3.91
Rot. Bonds4

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

2-(1,3-diazepan-2-ylidene)-1-(2,4-dimethylphenyl)-3-phenylpropan-1-one (PubChem CID 14265721) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-(1,3-diazepan-2-ylidene)-1-(2,4-dimethylphenyl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name2-(1,3-diazepan-2-ylidene)-1-(2,4-dimethylphenyl)-3-phenylpropan-1-one
PubChem CID14265721
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name2-(1,3-diazepan-2-ylidene)-1-(2,4-dimethylphenyl)-3-phenylpropan-1-one
SMILESCc1ccc(C(=O)C(Cc2ccccc2)=C2NCCCCN2)c(C)c1
InChIInChI=1S/C22H26N2O/c1-16-10-11-19(17(2)14-16)21(25)20(15-18-8-4-3-5-9-18)22-23-12-6-7-13-24-22/h3-5,8-11,14,23-24H,6-7,12-13,15H2,1-2H3
InChIKeyOJXJTZYZTUWGEN-UHFFFAOYSA-N
XLogP3.91
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.91
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

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4-[1-(1,3-Diazepan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,5,6-trifluorobenzene-1,3-dicarbonitrile
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2-(1,3-Diazinan-2-ylidene)-1-(2,4-dimethylphenyl)-3-phenylpropan-1-one
CID 14265716
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(Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 70542934
1-(2,4-Dimethylphenyl)-2-imidazolidin-2-ylideneethanone
CID 14265709
2-(1,3-Diazinan-2-ylidene)-1-(2,4-dimethylphenyl)ethanone
CID 14265713
2-(1,3-Diazepan-2-ylidene)-1-(2,4-dimethylphenyl)ethanone
CID 14265719
2-(1,3-Diazepan-2-ylidene)-1-(4-methylphenyl)-3-phenylpropan-1-one
CID 14265720

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-diazepan-2-ylidene)-1-(2,4-dimethylphenyl)-3-phenylpropan-1-one?
The IUPAC name of 2-(1,3-diazepan-2-ylidene)-1-(2,4-dimethylphenyl)-3-phenylpropan-1-one (CID 14265721) is 2-(1,3-diazepan-2-ylidene)-1-(2,4-dimethylphenyl)-3-phenylpropan-1-one.
What is the SMILES notation for 2-(1,3-diazepan-2-ylidene)-1-(2,4-dimethylphenyl)-3-phenylpropan-1-one?
The canonical SMILES for 2-(1,3-diazepan-2-ylidene)-1-(2,4-dimethylphenyl)-3-phenylpropan-1-one is Cc1ccc(C(=O)C(Cc2ccccc2)=C2NCCCCN2)c(C)c1.
What is the InChIKey of 2-(1,3-diazepan-2-ylidene)-1-(2,4-dimethylphenyl)-3-phenylpropan-1-one?
The InChIKey is OJXJTZYZTUWGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O/c1-16-10-11-19(17(2)14-16)21(25)20(15-18-8-4-3-5-9-18)22-23-12-6-7-13-24-22/h3-5,8-11,14,23-24H,6-7,12-13,15H2,1-2H3.
What are the key properties of 2-(1,3-diazepan-2-ylidene)-1-(2,4-dimethylphenyl)-3-phenylpropan-1-one?
2-(1,3-diazepan-2-ylidene)-1-(2,4-dimethylphenyl)-3-phenylpropan-1-one has a molecular weight of 334.46 g/mol, XLogP of 3.91, 4 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)-3-phenylpropan-1-one is sourced from PubChem (CID 14265721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).