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

C17H18ClN3O2 — CID 174595712

IUPAC2-butyl-3-[2-(2-chloro-4-pyridinyl)-2-oxoethyl]pyridine-4-carboxamide
SMILESCCCCc1nccc(C(N)=O)c1CC(=O)c1ccnc(Cl)c1
InChIInChI=1S/C17H18ClN3O2/c1-2-3-4-14-13(12(17(19)23)6-8-20-14)10-15(22)11-5-7-21-16(18)9-11/h5-9H,2-4,10H2,1H3,(H2,19,23)
InChIKeyLYQYTROEWYJNQL-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.00
Rot. Bonds7

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

2-butyl-3-[2-(2-chloro-4-pyridinyl)-2-oxoethyl]pyridine-4-carboxamide (PubChem CID 174595712) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is 2-butyl-3-[2-(2-chloro-4-pyridinyl)-2-oxoethyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-butyl-3-[2-(2-chloro-4-pyridinyl)-2-oxoethyl]pyridine-4-carboxamide
PubChem CID174595712
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name2-butyl-3-[2-(2-chloro-4-pyridinyl)-2-oxoethyl]pyridine-4-carboxamide
SMILESCCCCc1nccc(C(N)=O)c1CC(=O)c1ccnc(Cl)c1
InChIInChI=1S/C17H18ClN3O2/c1-2-3-4-14-13(12(17(19)23)6-8-20-14)10-15(22)11-5-7-21-16(18)9-11/h5-9H,2-4,10H2,1H3,(H2,19,23)
InChIKeyLYQYTROEWYJNQL-UHFFFAOYSA-N
XLogP3.00
TPSA85.94 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 ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-3-[1-(2-chloro-4-pyridinyl)-1-oxopropan-2-yl]pyridine-4-carboxamide
CID 174595699
N-butyl-3-[2-(2-chloro-4-pyridinyl)-2-oxoethyl]pyridine-4-carboxamide
CID 91228913
butanamide;2-chloropyridine-4-carboxamide
CID 174570819
propyl 2-chloropyridine-4-carboxylate
CID 24723709
2-butyl-4-methylpyridine-3-carboxamide
CID 68808466
1-(2-chloro-4-pyridinyl)-3-ethylhexan-1-one
CID 131863187
2-chloro-N,N-dipentylpyridine-4-carboxamide
CID 60776125
3-propylpyridine-2,4-dicarboxamide
CID 141047751
1-(2-chloro-4-pyridinyl)-2-(methylamino)ethanone
CID 82655374
2-chloro-N-heptan-2-ylpyridine-4-carboxamide
CID 60716706
1-(2-chloro-4-pyridinyl)-2-ethylbutan-1-one
CID 24723737
2-(5-bromo-2-pyridinyl)-1-(2-chloro-4-pyridinyl)ethanone
CID 104799261

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[2-(2-chloro-4-pyridinyl)-2-oxoethyl]pyridine-4-carboxamide?
The IUPAC name of 2-butyl-3-[2-(2-chloro-4-pyridinyl)-2-oxoethyl]pyridine-4-carboxamide (CID 174595712) is 2-butyl-3-[2-(2-chloro-4-pyridinyl)-2-oxoethyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-butyl-3-[2-(2-chloro-4-pyridinyl)-2-oxoethyl]pyridine-4-carboxamide?
The canonical SMILES for 2-butyl-3-[2-(2-chloro-4-pyridinyl)-2-oxoethyl]pyridine-4-carboxamide is CCCCc1nccc(C(N)=O)c1CC(=O)c1ccnc(Cl)c1.
What is the InChIKey of 2-butyl-3-[2-(2-chloro-4-pyridinyl)-2-oxoethyl]pyridine-4-carboxamide?
The InChIKey is LYQYTROEWYJNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c1-2-3-4-14-13(12(17(19)23)6-8-20-14)10-15(22)11-5-7-21-16(18)9-11/h5-9H,2-4,10H2,1H3,(H2,19,23).
What are the key properties of 2-butyl-3-[2-(2-chloro-4-pyridinyl)-2-oxoethyl]pyridine-4-carboxamide?
2-butyl-3-[2-(2-chloro-4-pyridinyl)-2-oxoethyl]pyridine-4-carboxamide has a molecular weight of 331.80 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[2-(2-chloro-4-pyridinyl)-2-oxoethyl]pyridine-4-carboxamide is sourced from PubChem (CID 174595712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).