(3-methylpyridin-1-ium-1-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate

C21H24ClN2O3+ — CID 166087007

IUPAC(3-methylpyridin-1-ium-1-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
SMILESCc1ccc[n+](COC(=O)N(C)C2(c3ccccc3Cl)CCCCC2=O)c1
InChIInChI=1S/C21H24ClN2O3/c1-16-8-7-13-24(14-16)15-27-20(26)23(2)21(12-6-5-11-19(21)25)17-9-3-4-10-18(17)22/h3-4,7-10,13-14H,5-6,11-12,15H2,1-2H3/q+1
InChIKeyFJKUXSPILOATGV-UHFFFAOYSA-N
MW387.89 g/mol
LogP4.00
Rot. Bonds4

About (3-methylpyridin-1-ium-1-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate

(3-methylpyridin-1-ium-1-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate (PubChem CID 166087007) has the molecular formula C21H24ClN2O3+ and a molecular weight of 387.89 g/mol. Its IUPAC name is (3-methylpyridin-1-ium-1-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Name(3-methylpyridin-1-ium-1-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
PubChem CID166087007
Molecular FormulaC21H24ClN2O3+
Molecular Weight387.89 g/mol
Exact Mass387.15
IUPAC Name(3-methylpyridin-1-ium-1-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
SMILESCc1ccc[n+](COC(=O)N(C)C2(c3ccccc3Cl)CCCCC2=O)c1
InChIInChI=1S/C21H24ClN2O3/c1-16-8-7-13-24(14-16)15-27-20(26)23(2)21(12-6-5-11-19(21)25)17-9-3-4-10-18(17)22/h3-4,7-10,13-14H,5-6,11-12,15H2,1-2H3/q+1
InChIKeyFJKUXSPILOATGV-UHFFFAOYSA-N
XLogP4.00
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3-carbamoylpyridin-1-ium-1-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;chloromethane
CID 166087053
2-[[1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetic acid
CID 166021702
(2S)-2-[[1-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]-3-methylbutanoic acid
CID 166021692
dihydroxyphosphanyloxymethyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
CID 166087043
[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 4-oxopentanoate
CID 158267948
[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S,3R)-2-(dimethylamino)-3-methylpentanoate
CID 153445532
propan-2-yl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
CID 170263505
(2S)-5-amino-2-[[1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid
CID 166021664
1-chloroethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
CID 139320477
[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 2-acetamidoacetate
CID 146192254
2-(2-chlorophenyl)-2-[methyl-[(4-methylpyridin-1-ium-1-yl)methoxymethyl]amino]cyclohexan-1-one
CID 166087049
chloromethane;(4-methylmorpholin-4-ium-4-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
CID 166087071

Frequently Asked Questions

What is the IUPAC name of (3-methylpyridin-1-ium-1-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate?
The IUPAC name of (3-methylpyridin-1-ium-1-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate (CID 166087007) is (3-methylpyridin-1-ium-1-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate.
What is the SMILES notation for (3-methylpyridin-1-ium-1-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate?
The canonical SMILES for (3-methylpyridin-1-ium-1-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate is Cc1ccc[n+](COC(=O)N(C)C2(c3ccccc3Cl)CCCCC2=O)c1.
What is the InChIKey of (3-methylpyridin-1-ium-1-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate?
The InChIKey is FJKUXSPILOATGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN2O3/c1-16-8-7-13-24(14-16)15-27-20(26)23(2)21(12-6-5-11-19(21)25)17-9-3-4-10-18(17)22/h3-4,7-10,13-14H,5-6,11-12,15H2,1-2H3/q+1.
What are the key properties of (3-methylpyridin-1-ium-1-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate?
(3-methylpyridin-1-ium-1-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate has a molecular weight of 387.89 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylpyridin-1-ium-1-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 166087007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).