[4-[methyl-(1-methylpyridin-1-ium-2-yl)amino]phenyl] N,N-dimethylcarbamate

C16H20N3O2+ — CID 3051447

IUPAC[4-[methyl-(1-methylpyridin-1-ium-2-yl)amino]phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc(N(C)c2cccc[n+]2C)cc1
InChIInChI=1S/C16H20N3O2/c1-17(2)16(20)21-14-10-8-13(9-11-14)19(4)15-7-5-6-12-18(15)3/h5-12H,1-4H3/q+1
InChIKeyHDLAFZATZDBEHB-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.34
Rot. Bonds3

About [4-[methyl-(1-methylpyridin-1-ium-2-yl)amino]phenyl] N,N-dimethylcarbamate

[4-[methyl-(1-methylpyridin-1-ium-2-yl)amino]phenyl] N,N-dimethylcarbamate (PubChem CID 3051447) has the molecular formula C16H20N3O2+ and a molecular weight of 286.36 g/mol. Its IUPAC name is [4-[methyl-(1-methylpyridin-1-ium-2-yl)amino]phenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-[methyl-(1-methylpyridin-1-ium-2-yl)amino]phenyl] N,N-dimethylcarbamate
PubChem CID3051447
Molecular FormulaC16H20N3O2+
Molecular Weight286.36 g/mol
Exact Mass286.16
IUPAC Name[4-[methyl-(1-methylpyridin-1-ium-2-yl)amino]phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc(N(C)c2cccc[n+]2C)cc1
InChIInChI=1S/C16H20N3O2/c1-17(2)16(20)21-14-10-8-13(9-11-14)19(4)15-7-5-6-12-18(15)3/h5-12H,1-4H3/q+1
InChIKeyHDLAFZATZDBEHB-UHFFFAOYSA-N
XLogP2.34
TPSA36.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.34
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

[4-(phenylcarbamothioyl)phenyl] N,N-dimethylcarbamate
CID 5471256
(4-aminophenyl) N,N-dimethylcarbamate
CID 21427559
(2-iodo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate
CID 3039941
(1-methylpyridin-1-ium-4-yl) N-methyl-N-phenylcarbamate
CID 10022032
(2-bromo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide
CID 3040058
(4-pyrrolidin-1-ylphenyl) N,N-dimethylcarbamate
CID 67304885
(4-ethylphenyl) N-methyl-N-phenylcarbamate
CID 91395090
(1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide
CID 11481
(1-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-6-yl) N,N-dimethylcarbamate chloride
CID 146109848
phenyl N-methyl-N-[2-[methyl(phenoxycarbonyl)amino]ethyl]carbamate
CID 124926393
[1-(2-hydroxyethyl)pyridin-1-ium-3-yl] N,N-dimethylcarbamate chloride
CID 3052949
(1-methylpyridin-1-ium-3-yl) N,N-bis(trideuteriomethyl)carbamate bromide
CID 71751887

Frequently Asked Questions

What is the IUPAC name of [4-[methyl-(1-methylpyridin-1-ium-2-yl)amino]phenyl] N,N-dimethylcarbamate?
The IUPAC name of [4-[methyl-(1-methylpyridin-1-ium-2-yl)amino]phenyl] N,N-dimethylcarbamate (CID 3051447) is [4-[methyl-(1-methylpyridin-1-ium-2-yl)amino]phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-[methyl-(1-methylpyridin-1-ium-2-yl)amino]phenyl] N,N-dimethylcarbamate?
The canonical SMILES for [4-[methyl-(1-methylpyridin-1-ium-2-yl)amino]phenyl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1ccc(N(C)c2cccc[n+]2C)cc1.
What is the InChIKey of [4-[methyl-(1-methylpyridin-1-ium-2-yl)amino]phenyl] N,N-dimethylcarbamate?
The InChIKey is HDLAFZATZDBEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N3O2/c1-17(2)16(20)21-14-10-8-13(9-11-14)19(4)15-7-5-6-12-18(15)3/h5-12H,1-4H3/q+1.
What are the key properties of [4-[methyl-(1-methylpyridin-1-ium-2-yl)amino]phenyl] N,N-dimethylcarbamate?
[4-[methyl-(1-methylpyridin-1-ium-2-yl)amino]phenyl] N,N-dimethylcarbamate has a molecular weight of 286.36 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl-(1-methylpyridin-1-ium-2-yl)amino]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 3051447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).