N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-chloropyridine-4-carboxamide

C20H24ClN3O — CID 60602338

IUPACN-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-chloropyridine-4-carboxamide
SMILESO=C(NCc1ccc(CN2CCCCCC2)cc1)c1ccnc(Cl)c1
InChIInChI=1S/C20H24ClN3O/c21-19-13-18(9-10-22-19)20(25)23-14-16-5-7-17(8-6-16)15-24-11-3-1-2-4-12-24/h5-10,13H,1-4,11-12,14-15H2,(H,23,25)
InChIKeyMCOIITXAJFFNRR-UHFFFAOYSA-N
MW357.89 g/mol
LogP4.04
Rot. Bonds5

About N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-chloropyridine-4-carboxamide

N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-chloropyridine-4-carboxamide (PubChem CID 60602338) has the molecular formula C20H24ClN3O and a molecular weight of 357.89 g/mol. Its IUPAC name is N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-chloropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-chloropyridine-4-carboxamide
PubChem CID60602338
Molecular FormulaC20H24ClN3O
Molecular Weight357.89 g/mol
Exact Mass357.16
IUPAC NameN-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-chloropyridine-4-carboxamide
SMILESO=C(NCc1ccc(CN2CCCCCC2)cc1)c1ccnc(Cl)c1
InChIInChI=1S/C20H24ClN3O/c21-19-13-18(9-10-22-19)20(25)23-14-16-5-7-17(8-6-16)15-24-11-3-1-2-4-12-24/h5-10,13H,1-4,11-12,14-15H2,(H,23,25)
InChIKeyMCOIITXAJFFNRR-UHFFFAOYSA-N
XLogP4.04
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.89
LogP ≤ 54.04
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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Frequently Asked Questions

What is the IUPAC name of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-chloropyridine-4-carboxamide?
The IUPAC name of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-chloropyridine-4-carboxamide (CID 60602338) is N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-chloropyridine-4-carboxamide.
What is the SMILES notation for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-chloropyridine-4-carboxamide?
The canonical SMILES for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-chloropyridine-4-carboxamide is O=C(NCc1ccc(CN2CCCCCC2)cc1)c1ccnc(Cl)c1.
What is the InChIKey of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-chloropyridine-4-carboxamide?
The InChIKey is MCOIITXAJFFNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O/c21-19-13-18(9-10-22-19)20(25)23-14-16-5-7-17(8-6-16)15-24-11-3-1-2-4-12-24/h5-10,13H,1-4,11-12,14-15H2,(H,23,25).
What are the key properties of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-chloropyridine-4-carboxamide?
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-chloropyridine-4-carboxamide has a molecular weight of 357.89 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-chloropyridine-4-carboxamide is sourced from PubChem (CID 60602338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).