2-[3,4-bis(methylideneamino)phenyl]-2-prop-2-enylcyclohexan-1-one

C17H20N2O — CID 177061566

IUPAC2-[3,4-bis(methylideneamino)phenyl]-2-prop-2-enylcyclohexan-1-one
SMILESC=CCC1(c2ccc(N=C)c(N=C)c2)CCCCC1=O
InChIInChI=1S/C17H20N2O/c1-4-10-17(11-6-5-7-16(17)20)13-8-9-14(18-2)15(12-13)19-3/h4,8-9,12H,1-3,5-7,10-11H2
InChIKeyYFICRHMFRUFPKO-UHFFFAOYSA-N
MW268.36 g/mol
LogP4.31
Rot. Bonds5

About 2-[3,4-bis(methylideneamino)phenyl]-2-prop-2-enylcyclohexan-1-one

2-[3,4-bis(methylideneamino)phenyl]-2-prop-2-enylcyclohexan-1-one (PubChem CID 177061566) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-[3,4-bis(methylideneamino)phenyl]-2-prop-2-enylcyclohexan-1-one.

Molecular Properties

Compound Name2-[3,4-bis(methylideneamino)phenyl]-2-prop-2-enylcyclohexan-1-one
PubChem CID177061566
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name2-[3,4-bis(methylideneamino)phenyl]-2-prop-2-enylcyclohexan-1-one
SMILESC=CCC1(c2ccc(N=C)c(N=C)c2)CCCCC1=O
InChIInChI=1S/C17H20N2O/c1-4-10-17(11-6-5-7-16(17)20)13-8-9-14(18-2)15(12-13)19-3/h4,8-9,12H,1-3,5-7,10-11H2
InChIKeyYFICRHMFRUFPKO-UHFFFAOYSA-N
XLogP4.31
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-naphthalen-2-yl-2-prop-2-enylcyclohexan-1-one
CID 86212741
2-(4-nitrophenyl)-2-prop-2-enylcyclohexan-1-one
CID 132535562
(2S)-2-(3-methoxyphenyl)-2-prop-2-enylcyclohexan-1-one
CID 135043755
2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-oxocyclohexyl]acetaldehyde
CID 102503354
(2S)-2-benzyl-2-prop-2-enylcyclohexan-1-one
CID 11183780
2-(4-chloro-3-methylphenyl)-2-ethylcyclohexan-1-one
CID 126503281
2-fluoro-2-prop-2-enylcyclododecan-1-one
CID 14342872
1-[[(1S)-2-oxo-1-prop-2-enylcyclohexyl]methyl]piperidine-2,6-dione
CID 162418723
2-(bromomethyl)-2-phenylcyclotridecan-1-one
CID 132609011
(3S)-3-(3,4-dichlorophenyl)-3-prop-2-enylpiperidine-2,6-dione
CID 24757182
2-benzoyl-2-prop-2-enylcyclohexan-1-one
CID 11736648
2-prop-2-enyl-2-(trifluoromethyl)cyclohexan-1-one
CID 24749464

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis(methylideneamino)phenyl]-2-prop-2-enylcyclohexan-1-one?
The IUPAC name of 2-[3,4-bis(methylideneamino)phenyl]-2-prop-2-enylcyclohexan-1-one (CID 177061566) is 2-[3,4-bis(methylideneamino)phenyl]-2-prop-2-enylcyclohexan-1-one.
What is the SMILES notation for 2-[3,4-bis(methylideneamino)phenyl]-2-prop-2-enylcyclohexan-1-one?
The canonical SMILES for 2-[3,4-bis(methylideneamino)phenyl]-2-prop-2-enylcyclohexan-1-one is C=CCC1(c2ccc(N=C)c(N=C)c2)CCCCC1=O.
What is the InChIKey of 2-[3,4-bis(methylideneamino)phenyl]-2-prop-2-enylcyclohexan-1-one?
The InChIKey is YFICRHMFRUFPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O/c1-4-10-17(11-6-5-7-16(17)20)13-8-9-14(18-2)15(12-13)19-3/h4,8-9,12H,1-3,5-7,10-11H2.
What are the key properties of 2-[3,4-bis(methylideneamino)phenyl]-2-prop-2-enylcyclohexan-1-one?
2-[3,4-bis(methylideneamino)phenyl]-2-prop-2-enylcyclohexan-1-one has a molecular weight of 268.36 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-bis(methylideneamino)phenyl]-2-prop-2-enylcyclohexan-1-one is sourced from PubChem (CID 177061566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).