N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1-oxidopyridin-1-ium-3-carboxamide

C16H18N2O4 — CID 18272561

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1-oxidopyridin-1-ium-3-carboxamide
SMILESCOc1ccc(CN(C)C(=O)c2ccc[n+]([O-])c2)cc1OC
InChIInChI=1S/C16H18N2O4/c1-17(16(19)13-5-4-8-18(20)11-13)10-12-6-7-14(21-2)15(9-12)22-3/h4-9,11H,10H2,1-3H3
InChIKeyFJTHMNDIXXKKQL-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.61
Rot. Bonds5

About N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1-oxidopyridin-1-ium-3-carboxamide

N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1-oxidopyridin-1-ium-3-carboxamide (PubChem CID 18272561) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1-oxidopyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1-oxidopyridin-1-ium-3-carboxamide
PubChem CID18272561
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1-oxidopyridin-1-ium-3-carboxamide
SMILESCOc1ccc(CN(C)C(=O)c2ccc[n+]([O-])c2)cc1OC
InChIInChI=1S/C16H18N2O4/c1-17(16(19)13-5-4-8-18(20)11-13)10-12-6-7-14(21-2)15(9-12)22-3/h4-9,11H,10H2,1-3H3
InChIKeyFJTHMNDIXXKKQL-UHFFFAOYSA-N
XLogP1.61
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-methylsulfonylbenzamide
CID 18111551
4-amino-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbenzamide
CID 10424874
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-phenoxybenzamide
CID 17442743
3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid
CID 59190884
N-[(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)sulfamoyl]-N-methylbenzamide
CID 26594486
5-bromo-N-[(3,4-dimethoxyphenyl)methyl]-N-methylthiophene-3-carboxamide
CID 60735666
N-[(3,4-dimethoxyphenyl)methyl]-4-(ethylsulfonylamino)-N-methylbenzamide
CID 92679282
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 18111575
N-[(4-chlorophenyl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 28632210
N-[(3,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 14117549
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-nitrobenzamide
CID 18111557
N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 90854315

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1-oxidopyridin-1-ium-3-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1-oxidopyridin-1-ium-3-carboxamide (CID 18272561) is N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1-oxidopyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1-oxidopyridin-1-ium-3-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1-oxidopyridin-1-ium-3-carboxamide is COc1ccc(CN(C)C(=O)c2ccc[n+]([O-])c2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1-oxidopyridin-1-ium-3-carboxamide?
The InChIKey is FJTHMNDIXXKKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-17(16(19)13-5-4-8-18(20)11-13)10-12-6-7-14(21-2)15(9-12)22-3/h4-9,11H,10H2,1-3H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1-oxidopyridin-1-ium-3-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1-oxidopyridin-1-ium-3-carboxamide has a molecular weight of 302.33 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1-oxidopyridin-1-ium-3-carboxamide is sourced from PubChem (CID 18272561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).