N-(2-chloroethyl)-4-oxo-N-pentan-3-yl-1H-pyridine-3-carboxamide

C13H19ClN2O2 — CID 114039291

IUPACN-(2-chloroethyl)-4-oxo-N-pentan-3-yl-1H-pyridine-3-carboxamide
SMILESCCC(CC)N(CCCl)C(=O)c1c[nH]ccc1=O
InChIInChI=1S/C13H19ClN2O2/c1-3-10(4-2)16(8-6-14)13(18)11-9-15-7-5-12(11)17/h5,7,9-10H,3-4,6,8H2,1-2H3,(H,15,17)
InChIKeyLFRCEAIKZFWIHF-UHFFFAOYSA-N
MW270.76 g/mol
LogP2.24
Rot. Bonds6

About N-(2-chloroethyl)-4-oxo-N-pentan-3-yl-1H-pyridine-3-carboxamide

N-(2-chloroethyl)-4-oxo-N-pentan-3-yl-1H-pyridine-3-carboxamide (PubChem CID 114039291) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is N-(2-chloroethyl)-4-oxo-N-pentan-3-yl-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-4-oxo-N-pentan-3-yl-1H-pyridine-3-carboxamide
PubChem CID114039291
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC NameN-(2-chloroethyl)-4-oxo-N-pentan-3-yl-1H-pyridine-3-carboxamide
SMILESCCC(CC)N(CCCl)C(=O)c1c[nH]ccc1=O
InChIInChI=1S/C13H19ClN2O2/c1-3-10(4-2)16(8-6-14)13(18)11-9-15-7-5-12(11)17/h5,7,9-10H,3-4,6,8H2,1-2H3,(H,15,17)
InChIKeyLFRCEAIKZFWIHF-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(2-chloroethyl)-4-oxo-N-pentan-3-yl-1H-pyridine-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-(2-chloroethyl)-2-fluoro-N-pentan-3-ylbenzamide
CID 55185541
2,5-dichloro-N-(2-chloroethyl)-N-pentan-3-ylbenzamide
CID 63395991
2,4-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzamide
CID 114018643
N-(2-chloroethyl)-6-methyl-N-pentan-3-ylpyridine-3-carboxamide
CID 63395731
N-cyclopropyl-N-methyl-4-oxo-1H-pyridine-3-carboxamide
CID 103337372
N-(2-cyanoethyl)-N-methyl-4-oxo-1H-pyridine-3-carboxamide
CID 103337352
N-(4-chloro-2,2-dimethylbutyl)-4-oxo-1H-pyridine-3-carboxamide
CID 106143316
N-(3-methoxypropyl)-N-methyl-4-oxo-1H-pyridine-3-carboxamide
CID 103337377
N-(2-chloroethyl)-5-iodo-N-pentan-3-ylthiophene-3-carboxamide
CID 79690111
N-(2-chloroethyl)-2-methyl-N-pentan-3-yl-1,3-thiazole-4-carboxamide
CID 65198386
N-(2-amino-2-oxoethyl)-N-(2-methylpropyl)-4-oxo-1H-pyridine-3-carboxamide
CID 103337094
N-methyl-4-oxo-N-(2-pyridin-4-ylethyl)-1H-pyridine-3-carboxamide
CID 103337389

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-4-oxo-N-pentan-3-yl-1H-pyridine-3-carboxamide?
The IUPAC name of N-(2-chloroethyl)-4-oxo-N-pentan-3-yl-1H-pyridine-3-carboxamide (CID 114039291) is N-(2-chloroethyl)-4-oxo-N-pentan-3-yl-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-4-oxo-N-pentan-3-yl-1H-pyridine-3-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-4-oxo-N-pentan-3-yl-1H-pyridine-3-carboxamide is CCC(CC)N(CCCl)C(=O)c1c[nH]ccc1=O.
What is the InChIKey of N-(2-chloroethyl)-4-oxo-N-pentan-3-yl-1H-pyridine-3-carboxamide?
The InChIKey is LFRCEAIKZFWIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-3-10(4-2)16(8-6-14)13(18)11-9-15-7-5-12(11)17/h5,7,9-10H,3-4,6,8H2,1-2H3,(H,15,17).
What are the key properties of N-(2-chloroethyl)-4-oxo-N-pentan-3-yl-1H-pyridine-3-carboxamide?
N-(2-chloroethyl)-4-oxo-N-pentan-3-yl-1H-pyridine-3-carboxamide has a molecular weight of 270.76 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-4-oxo-N-pentan-3-yl-1H-pyridine-3-carboxamide is sourced from PubChem (CID 114039291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).