N-[2-(azepan-1-yl)ethyl]-2,5-dichloropyridine-4-carboxamide

C14H19Cl2N3O — CID 114918151

IUPACN-[2-(azepan-1-yl)ethyl]-2,5-dichloropyridine-4-carboxamide
SMILESO=C(NCCN1CCCCCC1)c1cc(Cl)ncc1Cl
InChIInChI=1S/C14H19Cl2N3O/c15-12-10-18-13(16)9-11(12)14(20)17-5-8-19-6-3-1-2-4-7-19/h9-10H,1-8H2,(H,17,20)
InChIKeyYTJCOJJDHMCREU-UHFFFAOYSA-N
MW316.23 g/mol
LogP2.99
Rot. Bonds4

About N-[2-(azepan-1-yl)ethyl]-2,5-dichloropyridine-4-carboxamide

N-[2-(azepan-1-yl)ethyl]-2,5-dichloropyridine-4-carboxamide (PubChem CID 114918151) has the molecular formula C14H19Cl2N3O and a molecular weight of 316.23 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-2,5-dichloropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-2,5-dichloropyridine-4-carboxamide
PubChem CID114918151
Molecular FormulaC14H19Cl2N3O
Molecular Weight316.23 g/mol
Exact Mass315.09
IUPAC NameN-[2-(azepan-1-yl)ethyl]-2,5-dichloropyridine-4-carboxamide
SMILESO=C(NCCN1CCCCCC1)c1cc(Cl)ncc1Cl
InChIInChI=1S/C14H19Cl2N3O/c15-12-10-18-13(16)9-11(12)14(20)17-5-8-19-6-3-1-2-4-7-19/h9-10H,1-8H2,(H,17,20)
InChIKeyYTJCOJJDHMCREU-UHFFFAOYSA-N
XLogP2.99
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(azepan-1-yl)ethyl]-2,5-dichloropyridine-4-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

2,5-dichloro-N-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide
CID 114917609
2-amino-5-chloro-N-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide
CID 114923433
2-chloro-4,5-difluoro-N-(2-piperidin-1-ylethyl)benzamide
CID 17173608
5,6-dichloro-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 60783145
5-amino-2-chloro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 62636573
2-amino-5-chloro-N-(2-morpholin-4-ylethyl)pyridine-4-carboxamide
CID 114921931
2-chloro-N-(2-pyrrolidin-1-ylethyl)benzamide;hydrochloride
CID 2941366
2,3-dichloro-N-(2-piperidin-1-ylethyl)benzamide
CID 17173706
5-amino-2,3-dichloro-N-(2-piperidin-1-ylethyl)benzamide
CID 107184833
2,5-dichloro-N-pentylpyridine-4-carboxamide
CID 114917111
2,5-dichloro-N-[2-(1-methylimidazol-2-yl)ethyl]pyridine-4-carboxamide
CID 114918135
5-amino-N-[2-(azepan-1-yl)ethyl]-2-methylpyridine-3-carboxamide
CID 61241531

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-2,5-dichloropyridine-4-carboxamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-2,5-dichloropyridine-4-carboxamide (CID 114918151) is N-[2-(azepan-1-yl)ethyl]-2,5-dichloropyridine-4-carboxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-2,5-dichloropyridine-4-carboxamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-2,5-dichloropyridine-4-carboxamide is O=C(NCCN1CCCCCC1)c1cc(Cl)ncc1Cl.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-2,5-dichloropyridine-4-carboxamide?
The InChIKey is YTJCOJJDHMCREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2N3O/c15-12-10-18-13(16)9-11(12)14(20)17-5-8-19-6-3-1-2-4-7-19/h9-10H,1-8H2,(H,17,20).
What are the key properties of N-[2-(azepan-1-yl)ethyl]-2,5-dichloropyridine-4-carboxamide?
N-[2-(azepan-1-yl)ethyl]-2,5-dichloropyridine-4-carboxamide has a molecular weight of 316.23 g/mol, XLogP of 2.99, 4 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)ethyl]-2,5-dichloropyridine-4-carboxamide is sourced from PubChem (CID 114918151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).