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

C14H18N2O — CID 14265718

IUPAC2-(1,3-diazepan-2-ylidene)-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)C=C2NCCCCN2)cc1
InChIInChI=1S/C14H18N2O/c1-11-4-6-12(7-5-11)13(17)10-14-15-8-2-3-9-16-14/h4-7,10,15-16H,2-3,8-9H2,1H3
InChIKeyXKKDGRNMPFUYTB-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.99
Rot. Bonds2

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

2-(1,3-diazepan-2-ylidene)-1-(4-methylphenyl)ethanone (PubChem CID 14265718) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-(1,3-diazepan-2-ylidene)-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(1,3-diazepan-2-ylidene)-1-(4-methylphenyl)ethanone
PubChem CID14265718
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name2-(1,3-diazepan-2-ylidene)-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)C=C2NCCCCN2)cc1
InChIInChI=1S/C14H18N2O/c1-11-4-6-12(7-5-11)13(17)10-14-15-8-2-3-9-16-14/h4-7,10,15-16H,2-3,8-9H2,1H3
InChIKeyXKKDGRNMPFUYTB-UHFFFAOYSA-N
XLogP1.99
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 ≤ 51.99
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

Ethanone, 2-(2-imidazolidinylidene)-1-phenyl-
CID 821546
1-(4-Hexylphenyl)-3-(propylamino)propan-1-one
CID 23635367
2-(1,3-Diazinan-2-ylidene)-1-(4-fluorophenyl)ethanone
CID 10922028
Butyrophenone, 2-((hexahydro-1H-azepin-1-yl)methyl)-4'-methyl-, hydrochloride
CID 60494
1,4-Acetyldeoxyephedrine
CID 3084584
Ethanone, 1-phenyl-2-(tetrahydro-2(1H)-pyrimidinylidene)-
CID 359959
(Z)-3-Ethylamino-1-phenyl-propenone
CID 58582559
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-phenylethanone
CID 14265734

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-diazepan-2-ylidene)-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-(1,3-diazepan-2-ylidene)-1-(4-methylphenyl)ethanone (CID 14265718) is 2-(1,3-diazepan-2-ylidene)-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-(1,3-diazepan-2-ylidene)-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-(1,3-diazepan-2-ylidene)-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)C=C2NCCCCN2)cc1.
What is the InChIKey of 2-(1,3-diazepan-2-ylidene)-1-(4-methylphenyl)ethanone?
The InChIKey is XKKDGRNMPFUYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-11-4-6-12(7-5-11)13(17)10-14-15-8-2-3-9-16-14/h4-7,10,15-16H,2-3,8-9H2,1H3.
What are the key properties of 2-(1,3-diazepan-2-ylidene)-1-(4-methylphenyl)ethanone?
2-(1,3-diazepan-2-ylidene)-1-(4-methylphenyl)ethanone has a molecular weight of 230.31 g/mol, XLogP of 1.99, 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-(4-methylphenyl)ethanone is sourced from PubChem (CID 14265718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).