N-[2-(azepan-1-yl)phenyl]-5,6-dichloropyridine-3-carboxamide

C18H19Cl2N3O — CID 18287671

IUPACN-[2-(azepan-1-yl)phenyl]-5,6-dichloropyridine-3-carboxamide
SMILESO=C(Nc1ccccc1N1CCCCCC1)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C18H19Cl2N3O/c19-14-11-13(12-21-17(14)20)18(24)22-15-7-3-4-8-16(15)23-9-5-1-2-6-10-23/h3-4,7-8,11-12H,1-2,5-6,9-10H2,(H,22,24)
InChIKeySNURCMMNMRMJOA-UHFFFAOYSA-N
MW364.28 g/mol
LogP5.02
Rot. Bonds3

About N-[2-(azepan-1-yl)phenyl]-5,6-dichloropyridine-3-carboxamide

N-[2-(azepan-1-yl)phenyl]-5,6-dichloropyridine-3-carboxamide (PubChem CID 18287671) has the molecular formula C18H19Cl2N3O and a molecular weight of 364.28 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)phenyl]-5,6-dichloropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)phenyl]-5,6-dichloropyridine-3-carboxamide
PubChem CID18287671
Molecular FormulaC18H19Cl2N3O
Molecular Weight364.28 g/mol
Exact Mass363.09
IUPAC NameN-[2-(azepan-1-yl)phenyl]-5,6-dichloropyridine-3-carboxamide
SMILESO=C(Nc1ccccc1N1CCCCCC1)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C18H19Cl2N3O/c19-14-11-13(12-21-17(14)20)18(24)22-15-7-3-4-8-16(15)23-9-5-1-2-6-10-23/h3-4,7-8,11-12H,1-2,5-6,9-10H2,(H,22,24)
InChIKeySNURCMMNMRMJOA-UHFFFAOYSA-N
XLogP5.02
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.28
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-N-(2-pyrrolidin-1-ylphenyl)benzamide
CID 960458
3,5-dichloro-N-(2-pyrrolidin-1-ylphenyl)benzamide
CID 16557750
N-[2-(azepan-1-yl)phenyl]benzamide
CID 24652732
3-chloro-4,5-dimethoxy-N-(2-piperidin-1-ylphenyl)benzamide
CID 26520153
N-[2-(azepan-1-yl)phenyl]pyridine-3-carboxamide
CID 38282179
5-[(2-pyrrolidin-1-ylphenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 120684789
5,6-dichloro-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 55776635
6-chloro-N-(2-piperidin-1-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55387685
4-amino-N-(2-piperidin-1-ylphenyl)benzamide
CID 119828017
N-(2-pyrrolidin-1-ylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 33171812
3-iodo-N-(2-piperidin-1-ylphenyl)benzamide
CID 4501683
3,5-dimethyl-N-(2-pyrrolidin-1-ylphenyl)benzamide
CID 7492197

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)phenyl]-5,6-dichloropyridine-3-carboxamide?
The IUPAC name of N-[2-(azepan-1-yl)phenyl]-5,6-dichloropyridine-3-carboxamide (CID 18287671) is N-[2-(azepan-1-yl)phenyl]-5,6-dichloropyridine-3-carboxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)phenyl]-5,6-dichloropyridine-3-carboxamide?
The canonical SMILES for N-[2-(azepan-1-yl)phenyl]-5,6-dichloropyridine-3-carboxamide is O=C(Nc1ccccc1N1CCCCCC1)c1cnc(Cl)c(Cl)c1.
What is the InChIKey of N-[2-(azepan-1-yl)phenyl]-5,6-dichloropyridine-3-carboxamide?
The InChIKey is SNURCMMNMRMJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O/c19-14-11-13(12-21-17(14)20)18(24)22-15-7-3-4-8-16(15)23-9-5-1-2-6-10-23/h3-4,7-8,11-12H,1-2,5-6,9-10H2,(H,22,24).
What are the key properties of N-[2-(azepan-1-yl)phenyl]-5,6-dichloropyridine-3-carboxamide?
N-[2-(azepan-1-yl)phenyl]-5,6-dichloropyridine-3-carboxamide has a molecular weight of 364.28 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)phenyl]-5,6-dichloropyridine-3-carboxamide is sourced from PubChem (CID 18287671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).