1,3-dicyclohexyl-3-cyclohexyliminopropan-1-one

C21H35NO — CID 91395915

IUPAC1,3-dicyclohexyl-3-cyclohexyliminopropan-1-one
SMILESO=C(C/C(=N\C1CCCCC1)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C21H35NO/c23-21(18-12-6-2-7-13-18)16-20(17-10-4-1-5-11-17)22-19-14-8-3-9-15-19/h17-19H,1-16H2/b22-20+
InChIKeyJXGAVBOXIYDATA-LSDHQDQOSA-N
MW317.52 g/mol
LogP5.88
Rot. Bonds5

About 1,3-dicyclohexyl-3-cyclohexyliminopropan-1-one

1,3-dicyclohexyl-3-cyclohexyliminopropan-1-one (PubChem CID 91395915) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is 1,3-dicyclohexyl-3-cyclohexyliminopropan-1-one.

Molecular Properties

Compound Name1,3-dicyclohexyl-3-cyclohexyliminopropan-1-one
PubChem CID91395915
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC Name1,3-dicyclohexyl-3-cyclohexyliminopropan-1-one
SMILESO=C(C/C(=N\C1CCCCC1)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C21H35NO/c23-21(18-12-6-2-7-13-18)16-20(17-10-4-1-5-11-17)22-19-14-8-3-9-15-19/h17-19H,1-16H2/b22-20+
InChIKeyJXGAVBOXIYDATA-LSDHQDQOSA-N
XLogP5.88
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.52
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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N-(2-Acetylcyclohexylidene)cyclohexylamine
CID 539371
1,2-Dicyclohexyl-2-cyclohexyliminoethanone
CID 91191261
2-ethyl-4a,5,6,7,8,8a-hexahydro-3H-quinolin-4-one
CID 91456149
2,3-dimethyl-4a,5,6,7,8,8a-hexahydro-3H-quinolin-4-one
CID 123481761
3-Methyl-1-[2-[4-oxo-4-(2,3,4,5-tetrahydropyridin-6-yl)butyl]-2,3,4,5-tetrahydropyridin-6-yl]-4-(6-pentanoyl-2,3,4,5-tetrahydropyridin-2-yl)butan-1-one
CID 123677423
4-Cyclohexyl-3-(cyclohexyliminomethyl)butan-2-one
CID 134533670
1-(2,3,4,4a,5,6,7,8-Octahydroquinolin-2-yl)ethanone
CID 141813964
6-(Cyclohexylimino)-3,7-diethylnonan-4-one
CID 170678649
2-(3,4,5,6,7,8-hexahydro-2H-azonin-9-yl)cyclohexanone
CID 4086475
14-(Cyclohexylimino)dispiro[5.1.5~8~.1~6~]tetradecan-7-one
CID 71392244

Frequently Asked Questions

What is the IUPAC name of 1,3-dicyclohexyl-3-cyclohexyliminopropan-1-one?
The IUPAC name of 1,3-dicyclohexyl-3-cyclohexyliminopropan-1-one (CID 91395915) is 1,3-dicyclohexyl-3-cyclohexyliminopropan-1-one.
What is the SMILES notation for 1,3-dicyclohexyl-3-cyclohexyliminopropan-1-one?
The canonical SMILES for 1,3-dicyclohexyl-3-cyclohexyliminopropan-1-one is O=C(C/C(=N\C1CCCCC1)C1CCCCC1)C1CCCCC1.
What is the InChIKey of 1,3-dicyclohexyl-3-cyclohexyliminopropan-1-one?
The InChIKey is JXGAVBOXIYDATA-LSDHQDQOSA-N. The full InChI is InChI=1S/C21H35NO/c23-21(18-12-6-2-7-13-18)16-20(17-10-4-1-5-11-17)22-19-14-8-3-9-15-19/h17-19H,1-16H2/b22-20+.
What are the key properties of 1,3-dicyclohexyl-3-cyclohexyliminopropan-1-one?
1,3-dicyclohexyl-3-cyclohexyliminopropan-1-one has a molecular weight of 317.52 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicyclohexyl-3-cyclohexyliminopropan-1-one is sourced from PubChem (CID 91395915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).