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

C22H26Cl2N3O4+ — CID 166087053

IUPAC(3-carbamoylpyridin-1-ium-1-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;chloromethane
SMILESCCl.CN(C(=O)OC[n+]1cccc(C(N)=O)c1)C1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C21H22ClN3O4.CH3Cl/c1-24(20(28)29-14-25-12-6-7-15(13-25)19(23)27)21(11-5-4-10-18(21)26)16-8-2-3-9-17(16)22;1-2/h2-3,6-9,12-13H,4-5,10-11,14H2,1H3,(H-,23,27);1H3/p+1
InChIKeyXVHFYYZSLZFCIN-UHFFFAOYSA-O
MW467.37 g/mol
LogP3.65
Rot. Bonds5

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

(3-carbamoylpyridin-1-ium-1-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;chloromethane (PubChem CID 166087053) has the molecular formula C22H26Cl2N3O4+ and a molecular weight of 467.37 g/mol. Its IUPAC name is (3-carbamoylpyridin-1-ium-1-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;chloromethane.

Molecular Properties

Compound Name(3-carbamoylpyridin-1-ium-1-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;chloromethane
PubChem CID166087053
Molecular FormulaC22H26Cl2N3O4+
Molecular Weight467.37 g/mol
Exact Mass466.13
IUPAC Name(3-carbamoylpyridin-1-ium-1-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;chloromethane
SMILESCCl.CN(C(=O)OC[n+]1cccc(C(N)=O)c1)C1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C21H22ClN3O4.CH3Cl/c1-24(20(28)29-14-25-12-6-7-15(13-25)19(23)27)21(11-5-4-10-18(21)26)16-8-2-3-9-17(16)22;1-2/h2-3,6-9,12-13H,4-5,10-11,14H2,1H3,(H-,23,27);1H3/p+1
InChIKeyXVHFYYZSLZFCIN-UHFFFAOYSA-O
XLogP3.65
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.37
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methylpyridin-1-ium-1-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
CID 166087007
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
(2S)-5-amino-2-[[1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl]pyridin-1-ium-4-carbonyl]amino]pentanoic acid
CID 166021664
chloromethane;1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]methoxymethyl]-N-[4-(diaminomethylideneamino)butyl]pyridin-1-ium-3-carboxamide
CID 166087022
[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 2-acetamidoacetate
CID 146192254
N-(5-aminopentyl)-1-[[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]methoxymethyl]pyridin-1-ium-3-carboxamide
CID 166087001
[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 4-oxopentanoate
CID 158267948
chloromethane;(4-methylmorpholin-4-ium-4-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
CID 166087071
propan-2-yl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
CID 170263505
1-chloroethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
CID 139320477

Frequently Asked Questions

What is the IUPAC name of (3-carbamoylpyridin-1-ium-1-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;chloromethane?
The IUPAC name of (3-carbamoylpyridin-1-ium-1-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;chloromethane (CID 166087053) is (3-carbamoylpyridin-1-ium-1-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;chloromethane.
What is the SMILES notation for (3-carbamoylpyridin-1-ium-1-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;chloromethane?
The canonical SMILES for (3-carbamoylpyridin-1-ium-1-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;chloromethane is CCl.CN(C(=O)OC[n+]1cccc(C(N)=O)c1)C1(c2ccccc2Cl)CCCCC1=O.
What is the InChIKey of (3-carbamoylpyridin-1-ium-1-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;chloromethane?
The InChIKey is XVHFYYZSLZFCIN-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22ClN3O4.CH3Cl/c1-24(20(28)29-14-25-12-6-7-15(13-25)19(23)27)21(11-5-4-10-18(21)26)16-8-2-3-9-17(16)22;1-2/h2-3,6-9,12-13H,4-5,10-11,14H2,1H3,(H-,23,27);1H3/p+1.
What are the key properties of (3-carbamoylpyridin-1-ium-1-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;chloromethane?
(3-carbamoylpyridin-1-ium-1-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;chloromethane has a molecular weight of 467.37 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoylpyridin-1-ium-1-yl)methyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;chloromethane is sourced from PubChem (CID 166087053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).