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

C21H24N2O — CID 14265720

IUPAC2-(1,3-diazepan-2-ylidene)-1-(4-methylphenyl)-3-phenylpropan-1-one
SMILESCc1ccc(C(=O)C(Cc2ccccc2)=C2NCCCCN2)cc1
InChIInChI=1S/C21H24N2O/c1-16-9-11-18(12-10-16)20(24)19(15-17-7-3-2-4-8-17)21-22-13-5-6-14-23-21/h2-4,7-12,22-23H,5-6,13-15H2,1H3
InChIKeyAWLQWIRYNGHYAG-UHFFFAOYSA-N
MW320.44 g/mol
LogP3.61
Rot. Bonds4

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

2-(1,3-diazepan-2-ylidene)-1-(4-methylphenyl)-3-phenylpropan-1-one (PubChem CID 14265720) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is 2-(1,3-diazepan-2-ylidene)-1-(4-methylphenyl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name2-(1,3-diazepan-2-ylidene)-1-(4-methylphenyl)-3-phenylpropan-1-one
PubChem CID14265720
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name2-(1,3-diazepan-2-ylidene)-1-(4-methylphenyl)-3-phenylpropan-1-one
SMILESCc1ccc(C(=O)C(Cc2ccccc2)=C2NCCCCN2)cc1
InChIInChI=1S/C21H24N2O/c1-16-9-11-18(12-10-16)20(24)19(15-17-7-3-2-4-8-17)21-22-13-5-6-14-23-21/h2-4,7-12,22-23H,5-6,13-15H2,1H3
InChIKeyAWLQWIRYNGHYAG-UHFFFAOYSA-N
XLogP3.61
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 ≤ 53.61
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

1-(4-Hexylphenyl)-3-(propylamino)propan-1-one
CID 23635367
Butyrophenone, 2-((hexahydro-1H-azepin-1-yl)methyl)-4'-methyl-, hydrochloride
CID 60494
(2E)-2-[3-(methylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one
CID 13047845
4-[1-(1,3-Diazepan-2-ylidene)-2-(4-fluorophenyl)-2-oxoethyl]-2,5,6-trifluorobenzene-1,3-dicarbonitrile
CID 46224841
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
9-(4-Methylbenzoyl)-1,2,3,4,5,8-hexahydropyrrolo[1,2-a][1,3]diazepin-7-one
CID 14265736
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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-diazepan-2-ylidene)-1-(4-methylphenyl)-3-phenylpropan-1-one?
The IUPAC name of 2-(1,3-diazepan-2-ylidene)-1-(4-methylphenyl)-3-phenylpropan-1-one (CID 14265720) is 2-(1,3-diazepan-2-ylidene)-1-(4-methylphenyl)-3-phenylpropan-1-one.
What is the SMILES notation for 2-(1,3-diazepan-2-ylidene)-1-(4-methylphenyl)-3-phenylpropan-1-one?
The canonical SMILES for 2-(1,3-diazepan-2-ylidene)-1-(4-methylphenyl)-3-phenylpropan-1-one is Cc1ccc(C(=O)C(Cc2ccccc2)=C2NCCCCN2)cc1.
What is the InChIKey of 2-(1,3-diazepan-2-ylidene)-1-(4-methylphenyl)-3-phenylpropan-1-one?
The InChIKey is AWLQWIRYNGHYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O/c1-16-9-11-18(12-10-16)20(24)19(15-17-7-3-2-4-8-17)21-22-13-5-6-14-23-21/h2-4,7-12,22-23H,5-6,13-15H2,1H3.
What are the key properties of 2-(1,3-diazepan-2-ylidene)-1-(4-methylphenyl)-3-phenylpropan-1-one?
2-(1,3-diazepan-2-ylidene)-1-(4-methylphenyl)-3-phenylpropan-1-one has a molecular weight of 320.44 g/mol, XLogP of 3.61, 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-(4-methylphenyl)-3-phenylpropan-1-one is sourced from PubChem (CID 14265720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).