2-(2-chlorophenyl)-2-[methyl-[(4-methylpyridin-1-ium-1-yl)methoxymethyl]amino]cyclohexan-1-one

C21H26ClN2O2+ — CID 166087049

IUPAC2-(2-chlorophenyl)-2-[methyl-[(4-methylpyridin-1-ium-1-yl)methoxymethyl]amino]cyclohexan-1-one
SMILESCc1cc[n+](COCN(C)C2(c3ccccc3Cl)CCCCC2=O)cc1
InChIInChI=1S/C21H26ClN2O2/c1-17-10-13-24(14-11-17)16-26-15-23(2)21(12-6-5-9-20(21)25)18-7-3-4-8-19(18)22/h3-4,7-8,10-11,13-14H,5-6,9,12,15-16H2,1-2H3/q+1
InChIKeyRUIZUHMJHWZPPZ-UHFFFAOYSA-N
MW373.90 g/mol
LogP3.84
Rot. Bonds6

About 2-(2-chlorophenyl)-2-[methyl-[(4-methylpyridin-1-ium-1-yl)methoxymethyl]amino]cyclohexan-1-one

2-(2-chlorophenyl)-2-[methyl-[(4-methylpyridin-1-ium-1-yl)methoxymethyl]amino]cyclohexan-1-one (PubChem CID 166087049) has the molecular formula C21H26ClN2O2+ and a molecular weight of 373.90 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-2-[methyl-[(4-methylpyridin-1-ium-1-yl)methoxymethyl]amino]cyclohexan-1-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-2-[methyl-[(4-methylpyridin-1-ium-1-yl)methoxymethyl]amino]cyclohexan-1-one
PubChem CID166087049
Molecular FormulaC21H26ClN2O2+
Molecular Weight373.90 g/mol
Exact Mass373.17
IUPAC Name2-(2-chlorophenyl)-2-[methyl-[(4-methylpyridin-1-ium-1-yl)methoxymethyl]amino]cyclohexan-1-one
SMILESCc1cc[n+](COCN(C)C2(c3ccccc3Cl)CCCCC2=O)cc1
InChIInChI=1S/C21H26ClN2O2/c1-17-10-13-24(14-11-17)16-26-15-23(2)21(12-6-5-9-20(21)25)18-7-3-4-8-19(18)22/h3-4,7-8,10-11,13-14H,5-6,9,12,15-16H2,1-2H3/q+1
InChIKeyRUIZUHMJHWZPPZ-UHFFFAOYSA-N
XLogP3.84
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.90
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenyl)-2-[hydroxy(methyl)amino]cyclohexan-1-one
CID 135034218
N-(5-aminopentyl)-1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]methoxymethyl]pyridin-1-ium-3-carboxamide
CID 166087001
(3-methylpyridin-1-ium-1-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
CID 166087007
ethyl 2-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]acetate
CID 163956305
chloromethane;1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]methoxymethyl]-N-[4-(diaminomethylideneamino)butyl]pyridin-1-ium-3-carboxamide
CID 166087022
propan-2-yl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
CID 170263505
1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-1-methyl-3-(4-methylphenyl)thiourea
CID 23933608
(3-carbamoylpyridin-1-ium-1-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;chloromethane
CID 166087053
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-4-(dimethylamino)-N-methylbutanamide
CID 175063270
1-chloroethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
CID 139320477
[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] propanoate
CID 55443861
(2S)-5-amino-2-[[1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid
CID 166021664

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-2-[methyl-[(4-methylpyridin-1-ium-1-yl)methoxymethyl]amino]cyclohexan-1-one?
The IUPAC name of 2-(2-chlorophenyl)-2-[methyl-[(4-methylpyridin-1-ium-1-yl)methoxymethyl]amino]cyclohexan-1-one (CID 166087049) is 2-(2-chlorophenyl)-2-[methyl-[(4-methylpyridin-1-ium-1-yl)methoxymethyl]amino]cyclohexan-1-one.
What is the SMILES notation for 2-(2-chlorophenyl)-2-[methyl-[(4-methylpyridin-1-ium-1-yl)methoxymethyl]amino]cyclohexan-1-one?
The canonical SMILES for 2-(2-chlorophenyl)-2-[methyl-[(4-methylpyridin-1-ium-1-yl)methoxymethyl]amino]cyclohexan-1-one is Cc1cc[n+](COCN(C)C2(c3ccccc3Cl)CCCCC2=O)cc1.
What is the InChIKey of 2-(2-chlorophenyl)-2-[methyl-[(4-methylpyridin-1-ium-1-yl)methoxymethyl]amino]cyclohexan-1-one?
The InChIKey is RUIZUHMJHWZPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN2O2/c1-17-10-13-24(14-11-17)16-26-15-23(2)21(12-6-5-9-20(21)25)18-7-3-4-8-19(18)22/h3-4,7-8,10-11,13-14H,5-6,9,12,15-16H2,1-2H3/q+1.
What are the key properties of 2-(2-chlorophenyl)-2-[methyl-[(4-methylpyridin-1-ium-1-yl)methoxymethyl]amino]cyclohexan-1-one?
2-(2-chlorophenyl)-2-[methyl-[(4-methylpyridin-1-ium-1-yl)methoxymethyl]amino]cyclohexan-1-one has a molecular weight of 373.90 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-2-[methyl-[(4-methylpyridin-1-ium-1-yl)methoxymethyl]amino]cyclohexan-1-one is sourced from PubChem (CID 166087049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).