N-butyl-N-(2-chloroethyl)-6-methyl-4-oxo-1H-pyridine-3-carboxamide

C13H19ClN2O2 — CID 114039284

IUPACN-butyl-N-(2-chloroethyl)-6-methyl-4-oxo-1H-pyridine-3-carboxamide
SMILESCCCCN(CCCl)C(=O)c1c[nH]c(C)cc1=O
InChIInChI=1S/C13H19ClN2O2/c1-3-4-6-16(7-5-14)13(18)11-9-15-10(2)8-12(11)17/h8-9H,3-7H2,1-2H3,(H,15,17)
InChIKeyXNGZGHHLYXFPHQ-UHFFFAOYSA-N
MW270.76 g/mol
LogP2.16
Rot. Bonds6

About N-butyl-N-(2-chloroethyl)-6-methyl-4-oxo-1H-pyridine-3-carboxamide

N-butyl-N-(2-chloroethyl)-6-methyl-4-oxo-1H-pyridine-3-carboxamide (PubChem CID 114039284) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is N-butyl-N-(2-chloroethyl)-6-methyl-4-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-N-(2-chloroethyl)-6-methyl-4-oxo-1H-pyridine-3-carboxamide
PubChem CID114039284
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC NameN-butyl-N-(2-chloroethyl)-6-methyl-4-oxo-1H-pyridine-3-carboxamide
SMILESCCCCN(CCCl)C(=O)c1c[nH]c(C)cc1=O
InChIInChI=1S/C13H19ClN2O2/c1-3-4-6-16(7-5-14)13(18)11-9-15-10(2)8-12(11)17/h8-9H,3-7H2,1-2H3,(H,15,17)
InChIKeyXNGZGHHLYXFPHQ-UHFFFAOYSA-N
XLogP2.16
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-dibutyl-6-methyl-4-oxo-1H-pyridine-3-carboxamide
CID 103717584
N-butyl-N,6-dimethyl-4-oxo-1H-pyridine-3-carboxamide
CID 110855743
N-ethyl-N-(2-methoxyethyl)-6-methyl-4-oxo-1H-pyridine-3-carboxamide
CID 103717540
N-[3-(dimethylamino)propyl]-N,6-dimethyl-4-oxo-1H-pyridine-3-carboxamide
CID 103918750
N-(2-hydroxyethyl)-6-methyl-4-oxo-N-(2,2,2-trifluoroethyl)-1H-pyridine-3-carboxamide
CID 103915507
2-bromo-N-butyl-4-chloro-N-(2-chloroethyl)benzamide
CID 107993555
N-butyl-N-(2-chloroethyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 65198714
N-butyl-N-(2-chloroethyl)-6-methylpyridine-2-carboxamide
CID 63390828
N-butyl-N-(2-chloroethyl)benzamide
CID 63390876
N-[(3-chlorophenyl)methyl]-N-ethyl-6-methyl-4-oxo-1H-pyridine-3-carboxamide
CID 103717535
N-(2,2-dimethylheptyl)-6-methyl-4-oxo-1H-pyridine-3-carboxamide
CID 103747347
N-butyl-N-(2-hydroxyethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 61448160

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(2-chloroethyl)-6-methyl-4-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of N-butyl-N-(2-chloroethyl)-6-methyl-4-oxo-1H-pyridine-3-carboxamide (CID 114039284) is N-butyl-N-(2-chloroethyl)-6-methyl-4-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-butyl-N-(2-chloroethyl)-6-methyl-4-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for N-butyl-N-(2-chloroethyl)-6-methyl-4-oxo-1H-pyridine-3-carboxamide is CCCCN(CCCl)C(=O)c1c[nH]c(C)cc1=O.
What is the InChIKey of N-butyl-N-(2-chloroethyl)-6-methyl-4-oxo-1H-pyridine-3-carboxamide?
The InChIKey is XNGZGHHLYXFPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-3-4-6-16(7-5-14)13(18)11-9-15-10(2)8-12(11)17/h8-9H,3-7H2,1-2H3,(H,15,17).
What are the key properties of N-butyl-N-(2-chloroethyl)-6-methyl-4-oxo-1H-pyridine-3-carboxamide?
N-butyl-N-(2-chloroethyl)-6-methyl-4-oxo-1H-pyridine-3-carboxamide has a molecular weight of 270.76 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2-chloroethyl)-6-methyl-4-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 114039284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).