1-(3-ethylimino-4-propyliminocyclohexyl)ethanone

C13H22N2O — CID 123845614

IUPAC1-(3-ethylimino-4-propyliminocyclohexyl)ethanone
SMILESCCC/N=C1\CCC(C(C)=O)C\C1=N/CC
InChIInChI=1S/C13H22N2O/c1-4-8-15-12-7-6-11(10(3)16)9-13(12)14-5-2/h11H,4-9H2,1-3H3/b14-13+,15-12+
InChIKeyQSYQNMGNSWGHNF-RCQWFYMDSA-N
MW222.33 g/mol
LogP2.69
Rot. Bonds4

About 1-(3-ethylimino-4-propyliminocyclohexyl)ethanone

1-(3-ethylimino-4-propyliminocyclohexyl)ethanone (PubChem CID 123845614) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-(3-ethylimino-4-propyliminocyclohexyl)ethanone.

Molecular Properties

Compound Name1-(3-ethylimino-4-propyliminocyclohexyl)ethanone
PubChem CID123845614
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-(3-ethylimino-4-propyliminocyclohexyl)ethanone
SMILESCCC/N=C1\CCC(C(C)=O)C\C1=N/CC
InChIInChI=1S/C13H22N2O/c1-4-8-15-12-7-6-11(10(3)16)9-13(12)14-5-2/h11H,4-9H2,1-3H3/b14-13+,15-12+
InChIKeyQSYQNMGNSWGHNF-RCQWFYMDSA-N
XLogP2.69
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylimino-4-propyliminocyclohexyl)ethanone?
The IUPAC name of 1-(3-ethylimino-4-propyliminocyclohexyl)ethanone (CID 123845614) is 1-(3-ethylimino-4-propyliminocyclohexyl)ethanone.
What is the SMILES notation for 1-(3-ethylimino-4-propyliminocyclohexyl)ethanone?
The canonical SMILES for 1-(3-ethylimino-4-propyliminocyclohexyl)ethanone is CCC/N=C1\CCC(C(C)=O)C\C1=N/CC.
What is the InChIKey of 1-(3-ethylimino-4-propyliminocyclohexyl)ethanone?
The InChIKey is QSYQNMGNSWGHNF-RCQWFYMDSA-N. The full InChI is InChI=1S/C13H22N2O/c1-4-8-15-12-7-6-11(10(3)16)9-13(12)14-5-2/h11H,4-9H2,1-3H3/b14-13+,15-12+.
What are the key properties of 1-(3-ethylimino-4-propyliminocyclohexyl)ethanone?
1-(3-ethylimino-4-propyliminocyclohexyl)ethanone has a molecular weight of 222.33 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylimino-4-propyliminocyclohexyl)ethanone is sourced from PubChem (CID 123845614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).