N-butyl-N-(2-chloroethyl)pyridine-4-carboxamide

C12H17ClN2O — CID 63390664

IUPACN-butyl-N-(2-chloroethyl)pyridine-4-carboxamide
SMILESCCCCN(CCCl)C(=O)c1ccncc1
InChIInChI=1S/C12H17ClN2O/c1-2-3-9-15(10-6-13)12(16)11-4-7-14-8-5-11/h4-5,7-8H,2-3,6,9-10H2,1H3
InChIKeyDSUAFNDTUKCAAA-UHFFFAOYSA-N
MW240.73 g/mol
LogP2.56
Rot. Bonds6

About N-butyl-N-(2-chloroethyl)pyridine-4-carboxamide

N-butyl-N-(2-chloroethyl)pyridine-4-carboxamide (PubChem CID 63390664) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is N-butyl-N-(2-chloroethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-N-(2-chloroethyl)pyridine-4-carboxamide
PubChem CID63390664
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC NameN-butyl-N-(2-chloroethyl)pyridine-4-carboxamide
SMILESCCCCN(CCCl)C(=O)c1ccncc1
InChIInChI=1S/C12H17ClN2O/c1-2-3-9-15(10-6-13)12(16)11-4-7-14-8-5-11/h4-5,7-8H,2-3,6,9-10H2,1H3
InChIKeyDSUAFNDTUKCAAA-UHFFFAOYSA-N
XLogP2.56
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-N-ethylpyridine-4-carboxamide
CID 63395039
N-butyl-N-(2-chloroethyl)benzamide
CID 63390876
N-butyl-N-methylpyridine-4-carboxamide;hydrochloride
CID 110756274
4-(dibutylcarbamoyl)benzenesulfonyl chloride
CID 43125989
N-butyl-N-(2-chloroethyl)-6-methylpyridine-2-carboxamide
CID 63390828
N-butyl-N-propylpyridine-3-carboxamide
CID 71107257
N-butyl-N-(2-chloroethyl)-3-methylsulfonylbenzamide
CID 63391720
2-chloro-N,N-dipentylpyridine-4-carboxamide
CID 60776125
4-amino-N-butyl-N-propylbenzamide
CID 127119640
N,N-dibutyl-4-methoxybenzamide
CID 2163395
4-N,4-N-dibutyl-1-N-hydroxybenzene-1,4-dicarboxamide
CID 11185445
N-butyl-N-(2-chloroethyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 65198714

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(2-chloroethyl)pyridine-4-carboxamide?
The IUPAC name of N-butyl-N-(2-chloroethyl)pyridine-4-carboxamide (CID 63390664) is N-butyl-N-(2-chloroethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-butyl-N-(2-chloroethyl)pyridine-4-carboxamide?
The canonical SMILES for N-butyl-N-(2-chloroethyl)pyridine-4-carboxamide is CCCCN(CCCl)C(=O)c1ccncc1.
What is the InChIKey of N-butyl-N-(2-chloroethyl)pyridine-4-carboxamide?
The InChIKey is DSUAFNDTUKCAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-2-3-9-15(10-6-13)12(16)11-4-7-14-8-5-11/h4-5,7-8H,2-3,6,9-10H2,1H3.
What are the key properties of N-butyl-N-(2-chloroethyl)pyridine-4-carboxamide?
N-butyl-N-(2-chloroethyl)pyridine-4-carboxamide has a molecular weight of 240.73 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2-chloroethyl)pyridine-4-carboxamide is sourced from PubChem (CID 63390664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).