N-butyl-3-[2-(2-chloro-4-pyridinyl)-2-oxoethyl]pyridine-4-carboxamide

C17H18ClN3O2 — CID 91228913

IUPACN-butyl-3-[2-(2-chloro-4-pyridinyl)-2-oxoethyl]pyridine-4-carboxamide
SMILESCCCCNC(=O)c1ccncc1CC(=O)c1ccnc(Cl)c1
InChIInChI=1S/C17H18ClN3O2/c1-2-3-6-21-17(23)14-5-7-19-11-13(14)9-15(22)12-4-8-20-16(18)10-12/h4-5,7-8,10-11H,2-3,6,9H2,1H3,(H,21,23)
InChIKeyXNLWEMDPWGYLHG-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.09
Rot. Bonds7

About N-butyl-3-[2-(2-chloro-4-pyridinyl)-2-oxoethyl]pyridine-4-carboxamide

N-butyl-3-[2-(2-chloro-4-pyridinyl)-2-oxoethyl]pyridine-4-carboxamide (PubChem CID 91228913) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is N-butyl-3-[2-(2-chloro-4-pyridinyl)-2-oxoethyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-3-[2-(2-chloro-4-pyridinyl)-2-oxoethyl]pyridine-4-carboxamide
PubChem CID91228913
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC NameN-butyl-3-[2-(2-chloro-4-pyridinyl)-2-oxoethyl]pyridine-4-carboxamide
SMILESCCCCNC(=O)c1ccncc1CC(=O)c1ccnc(Cl)c1
InChIInChI=1S/C17H18ClN3O2/c1-2-3-6-21-17(23)14-5-7-19-11-13(14)9-15(22)12-4-8-20-16(18)10-12/h4-5,7-8,10-11H,2-3,6,9H2,1H3,(H,21,23)
InChIKeyXNLWEMDPWGYLHG-UHFFFAOYSA-N
XLogP3.09
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-butyl-3-[2-(2-chloro-4-pyridinyl)-2-oxoethyl]pyridine-4-carboxamide
CID 174595712
N-butylpyridine-4-carboxamide
CID 5030535
2,5-dichloro-N-pentylpyridine-4-carboxamide
CID 114917111
3-amino-N-pentylpyridine-4-carboxamide
CID 105067833
N-(3-chloropropyl)-3-hydroxypyridine-4-carboxamide
CID 114293613
3-chloro-N-(3-chloropropyl)pyridine-4-carboxamide
CID 66482803
2-chloro-N-[2-[(2-hydroxybenzoyl)amino]ethyl]pyridine-4-carboxamide
CID 60572102
N-pentylpyridine-4-carboxamide
CID 2307296
N-butyl-2-chloro-5-nitropyridine-4-carboxamide
CID 103730741
4-N-butyl-2-N-(3,4-dichlorophenyl)pyridine-2,4-dicarboxamide
CID 109079353
4-N-butyl-7-N-propyl-1,10-phenanthroline-4,7-dicarboxamide
CID 18719623
2-(butylcarbamoyl)pyridine-4-carboxylic acid
CID 122055000

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[2-(2-chloro-4-pyridinyl)-2-oxoethyl]pyridine-4-carboxamide?
The IUPAC name of N-butyl-3-[2-(2-chloro-4-pyridinyl)-2-oxoethyl]pyridine-4-carboxamide (CID 91228913) is N-butyl-3-[2-(2-chloro-4-pyridinyl)-2-oxoethyl]pyridine-4-carboxamide.
What is the SMILES notation for N-butyl-3-[2-(2-chloro-4-pyridinyl)-2-oxoethyl]pyridine-4-carboxamide?
The canonical SMILES for N-butyl-3-[2-(2-chloro-4-pyridinyl)-2-oxoethyl]pyridine-4-carboxamide is CCCCNC(=O)c1ccncc1CC(=O)c1ccnc(Cl)c1.
What is the InChIKey of N-butyl-3-[2-(2-chloro-4-pyridinyl)-2-oxoethyl]pyridine-4-carboxamide?
The InChIKey is XNLWEMDPWGYLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c1-2-3-6-21-17(23)14-5-7-19-11-13(14)9-15(22)12-4-8-20-16(18)10-12/h4-5,7-8,10-11H,2-3,6,9H2,1H3,(H,21,23).
What are the key properties of N-butyl-3-[2-(2-chloro-4-pyridinyl)-2-oxoethyl]pyridine-4-carboxamide?
N-butyl-3-[2-(2-chloro-4-pyridinyl)-2-oxoethyl]pyridine-4-carboxamide has a molecular weight of 331.80 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[2-(2-chloro-4-pyridinyl)-2-oxoethyl]pyridine-4-carboxamide is sourced from PubChem (CID 91228913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).