(E)-1-(1-chlorocyclohexyl)-N-[diethoxyphosphoryl(phenyl)methyl]methanimine

C18H27ClNO3P — CID 23420902

IUPAC(E)-1-(1-chlorocyclohexyl)-N-[diethoxyphosphoryl(phenyl)methyl]methanimine
SMILESCCOP(=O)(OCC)C(/N=C/C1(Cl)CCCCC1)c1ccccc1
InChIInChI=1S/C18H27ClNO3P/c1-3-22-24(21,23-4-2)17(16-11-7-5-8-12-16)20-15-18(19)13-9-6-10-14-18/h5,7-8,11-12,15,17H,3-4,6,9-10,13-14H2,1-2H3/b20-15+
InChIKeyKRHPYQCJWZOYRO-HMMYKYKNSA-N
MW371.85 g/mol
LogP5.96
Rot. Bonds8

About (E)-1-(1-chlorocyclohexyl)-N-[diethoxyphosphoryl(phenyl)methyl]methanimine

(E)-1-(1-chlorocyclohexyl)-N-[diethoxyphosphoryl(phenyl)methyl]methanimine (PubChem CID 23420902) has the molecular formula C18H27ClNO3P and a molecular weight of 371.85 g/mol. Its IUPAC name is (E)-1-(1-chlorocyclohexyl)-N-[diethoxyphosphoryl(phenyl)methyl]methanimine.

Molecular Properties

Compound Name(E)-1-(1-chlorocyclohexyl)-N-[diethoxyphosphoryl(phenyl)methyl]methanimine
PubChem CID23420902
Molecular FormulaC18H27ClNO3P
Molecular Weight371.85 g/mol
Exact Mass371.14
IUPAC Name(E)-1-(1-chlorocyclohexyl)-N-[diethoxyphosphoryl(phenyl)methyl]methanimine
SMILESCCOP(=O)(OCC)C(/N=C/C1(Cl)CCCCC1)c1ccccc1
InChIInChI=1S/C18H27ClNO3P/c1-3-22-24(21,23-4-2)17(16-11-7-5-8-12-16)20-15-18(19)13-9-6-10-14-18/h5,7-8,11-12,15,17H,3-4,6,9-10,13-14H2,1-2H3/b20-15+
InChIKeyKRHPYQCJWZOYRO-HMMYKYKNSA-N
XLogP5.96
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.85
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-chlorocyclohexyl)-N-[diethoxyphosphoryl(phenyl)methyl]methanimine?
The IUPAC name of (E)-1-(1-chlorocyclohexyl)-N-[diethoxyphosphoryl(phenyl)methyl]methanimine (CID 23420902) is (E)-1-(1-chlorocyclohexyl)-N-[diethoxyphosphoryl(phenyl)methyl]methanimine.
What is the SMILES notation for (E)-1-(1-chlorocyclohexyl)-N-[diethoxyphosphoryl(phenyl)methyl]methanimine?
The canonical SMILES for (E)-1-(1-chlorocyclohexyl)-N-[diethoxyphosphoryl(phenyl)methyl]methanimine is CCOP(=O)(OCC)C(/N=C/C1(Cl)CCCCC1)c1ccccc1.
What is the InChIKey of (E)-1-(1-chlorocyclohexyl)-N-[diethoxyphosphoryl(phenyl)methyl]methanimine?
The InChIKey is KRHPYQCJWZOYRO-HMMYKYKNSA-N. The full InChI is InChI=1S/C18H27ClNO3P/c1-3-22-24(21,23-4-2)17(16-11-7-5-8-12-16)20-15-18(19)13-9-6-10-14-18/h5,7-8,11-12,15,17H,3-4,6,9-10,13-14H2,1-2H3/b20-15+.
What are the key properties of (E)-1-(1-chlorocyclohexyl)-N-[diethoxyphosphoryl(phenyl)methyl]methanimine?
(E)-1-(1-chlorocyclohexyl)-N-[diethoxyphosphoryl(phenyl)methyl]methanimine has a molecular weight of 371.85 g/mol, XLogP of 5.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-chlorocyclohexyl)-N-[diethoxyphosphoryl(phenyl)methyl]methanimine is sourced from PubChem (CID 23420902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).