chloromethane;(4-methylmorpholin-4-ium-4-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate

C21H31Cl2N2O4+ — CID 166087071

IUPACchloromethane;(4-methylmorpholin-4-ium-4-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
SMILESCCl.CN(C(=O)OC[N+]1(C)CCOCC1)C1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C20H28ClN2O4.CH3Cl/c1-22(19(25)27-15-23(2)11-13-26-14-12-23)20(10-6-5-9-18(20)24)16-7-3-4-8-17(16)21;1-2/h3-4,7-8H,5-6,9-15H2,1-2H3;1H3/q+1;
InChIKeyKYIQNFFAFCFRLI-UHFFFAOYSA-N
MW446.40 g/mol
LogP4.04
Rot. Bonds4

About chloromethane;(4-methylmorpholin-4-ium-4-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate

chloromethane;(4-methylmorpholin-4-ium-4-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate (PubChem CID 166087071) has the molecular formula C21H31Cl2N2O4+ and a molecular weight of 446.40 g/mol. Its IUPAC name is chloromethane;(4-methylmorpholin-4-ium-4-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Namechloromethane;(4-methylmorpholin-4-ium-4-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
PubChem CID166087071
Molecular FormulaC21H31Cl2N2O4+
Molecular Weight446.40 g/mol
Exact Mass445.17
IUPAC Namechloromethane;(4-methylmorpholin-4-ium-4-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
SMILESCCl.CN(C(=O)OC[N+]1(C)CCOCC1)C1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C20H28ClN2O4.CH3Cl/c1-22(19(25)27-15-23(2)11-13-26-14-12-23)20(10-6-5-9-18(20)24)16-7-3-4-8-17(16)21;1-2/h3-4,7-8H,5-6,9-15H2,1-2H3;1H3/q+1;
InChIKeyKYIQNFFAFCFRLI-UHFFFAOYSA-N
XLogP4.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.40
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloromethane;(4-methylmorpholin-4-ium-4-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate?
The IUPAC name of chloromethane;(4-methylmorpholin-4-ium-4-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate (CID 166087071) is chloromethane;(4-methylmorpholin-4-ium-4-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate.
What is the SMILES notation for chloromethane;(4-methylmorpholin-4-ium-4-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate?
The canonical SMILES for chloromethane;(4-methylmorpholin-4-ium-4-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate is CCl.CN(C(=O)OC[N+]1(C)CCOCC1)C1(c2ccccc2Cl)CCCCC1=O.
What is the InChIKey of chloromethane;(4-methylmorpholin-4-ium-4-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate?
The InChIKey is KYIQNFFAFCFRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN2O4.CH3Cl/c1-22(19(25)27-15-23(2)11-13-26-14-12-23)20(10-6-5-9-18(20)24)16-7-3-4-8-17(16)21;1-2/h3-4,7-8H,5-6,9-15H2,1-2H3;1H3/q+1;.
What are the key properties of chloromethane;(4-methylmorpholin-4-ium-4-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate?
chloromethane;(4-methylmorpholin-4-ium-4-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate has a molecular weight of 446.40 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;(4-methylmorpholin-4-ium-4-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 166087071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).