N-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide

C16H16N2O4 — CID 46181856

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide
SMILESCc1cc[n+]([O-])c(C)c1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N2O4/c1-10-5-6-18(20)11(2)15(10)16(19)17-8-12-3-4-13-14(7-12)22-9-21-13/h3-7H,8-9H2,1-2H3,(H,17,19)
InChIKeyRMEZYFWNJFESIC-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.60
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide (PubChem CID 46181856) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide
PubChem CID46181856
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide
SMILESCc1cc[n+]([O-])c(C)c1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N2O4/c1-10-5-6-18(20)11(2)15(10)16(19)17-8-12-3-4-13-14(7-12)22-9-21-13/h3-7H,8-9H2,1-2H3,(H,17,19)
InChIKeyRMEZYFWNJFESIC-UHFFFAOYSA-N
XLogP1.60
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethylfuran-2-carboxamide
CID 110697623
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 715476
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,2-oxazole-3-carboxamide
CID 110851669
N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide
CID 2811298
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 110691869
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-oxo-1H-quinoline-3-carboxamide
CID 24939135
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylbenzoyl)amino]thiourea
CID 4849056
N-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-2-methyl-1H-indole-3-carboxamide
CID 110851704
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1H-indole-2-carboxamide
CID 110851797

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide (CID 46181856) is N-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide is Cc1cc[n+]([O-])c(C)c1C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide?
The InChIKey is RMEZYFWNJFESIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-10-5-6-18(20)11(2)15(10)16(19)17-8-12-3-4-13-14(7-12)22-9-21-13/h3-7H,8-9H2,1-2H3,(H,17,19).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide has a molecular weight of 300.31 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide is sourced from PubChem (CID 46181856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).