2-(azepane-1-carbonyl)-N-(3-phenylpropyl)pyridine-4-carboxamide

C22H27N3O2 — CID 109089026

IUPAC2-(azepane-1-carbonyl)-N-(3-phenylpropyl)pyridine-4-carboxamide
SMILESO=C(NCCCc1ccccc1)c1ccnc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C22H27N3O2/c26-21(24-13-8-11-18-9-4-3-5-10-18)19-12-14-23-20(17-19)22(27)25-15-6-1-2-7-16-25/h3-5,9-10,12,14,17H,1-2,6-8,11,13,15-16H2,(H,24,26)
InChIKeyCAOYAPORMIPPTK-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.46
Rot. Bonds6

About 2-(azepane-1-carbonyl)-N-(3-phenylpropyl)pyridine-4-carboxamide

2-(azepane-1-carbonyl)-N-(3-phenylpropyl)pyridine-4-carboxamide (PubChem CID 109089026) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 2-(azepane-1-carbonyl)-N-(3-phenylpropyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(azepane-1-carbonyl)-N-(3-phenylpropyl)pyridine-4-carboxamide
PubChem CID109089026
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name2-(azepane-1-carbonyl)-N-(3-phenylpropyl)pyridine-4-carboxamide
SMILESO=C(NCCCc1ccccc1)c1ccnc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C22H27N3O2/c26-21(24-13-8-11-18-9-4-3-5-10-18)19-12-14-23-20(17-19)22(27)25-15-6-1-2-7-16-25/h3-5,9-10,12,14,17H,1-2,6-8,11,13,15-16H2,(H,24,26)
InChIKeyCAOYAPORMIPPTK-UHFFFAOYSA-N
XLogP3.46
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-phenylpropyl)-2-(pyrrolidine-1-carbonyl)pyridine-4-carboxamide
CID 109080564
4-(azepane-1-carbonyl)-N-(3-phenylpropyl)pyridine-2-carboxamide
CID 109089068
N-(3-phenylpropyl)-3-(piperidine-1-carbonyl)benzamide
CID 109052025
N-benzyl-2-(pyrrolidine-1-carbonyl)pyridine-4-carboxamide
CID 109080517
N-(3-methoxypropyl)-2-(piperidine-1-carbonyl)pyridine-4-carboxamide
CID 109081193
2-(3,4-dihydro-2H-quinoline-1-carbonyl)-N-(3-phenylpropyl)pyridine-4-carboxamide
CID 109089033
4-(4-formylpiperazine-1-carbonyl)-N-(3-phenylpropyl)pyridine-2-carboxamide
CID 109084664
4-(4-ethylpiperazine-1-carbonyl)-N-(3-phenylpropyl)pyridine-2-carboxamide
CID 109084444
N-(3-phenylpropyl)-6-(piperidine-1-carbonyl)pyridine-2-carboxamide
CID 109095159
4-N-cyclohexyl-2-N-(3-phenylpropyl)pyridine-2,4-dicarboxamide
CID 109081406
4-N-cycloheptyl-2-N-(3-phenylpropyl)pyridine-2,4-dicarboxamide
CID 109089061
N-(3-phenylpropyl)-4-piperidin-1-ylpyridine-2-carboxamide
CID 109204611

Frequently Asked Questions

What is the IUPAC name of 2-(azepane-1-carbonyl)-N-(3-phenylpropyl)pyridine-4-carboxamide?
The IUPAC name of 2-(azepane-1-carbonyl)-N-(3-phenylpropyl)pyridine-4-carboxamide (CID 109089026) is 2-(azepane-1-carbonyl)-N-(3-phenylpropyl)pyridine-4-carboxamide.
What is the SMILES notation for 2-(azepane-1-carbonyl)-N-(3-phenylpropyl)pyridine-4-carboxamide?
The canonical SMILES for 2-(azepane-1-carbonyl)-N-(3-phenylpropyl)pyridine-4-carboxamide is O=C(NCCCc1ccccc1)c1ccnc(C(=O)N2CCCCCC2)c1.
What is the InChIKey of 2-(azepane-1-carbonyl)-N-(3-phenylpropyl)pyridine-4-carboxamide?
The InChIKey is CAOYAPORMIPPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c26-21(24-13-8-11-18-9-4-3-5-10-18)19-12-14-23-20(17-19)22(27)25-15-6-1-2-7-16-25/h3-5,9-10,12,14,17H,1-2,6-8,11,13,15-16H2,(H,24,26).
What are the key properties of 2-(azepane-1-carbonyl)-N-(3-phenylpropyl)pyridine-4-carboxamide?
2-(azepane-1-carbonyl)-N-(3-phenylpropyl)pyridine-4-carboxamide has a molecular weight of 365.48 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepane-1-carbonyl)-N-(3-phenylpropyl)pyridine-4-carboxamide is sourced from PubChem (CID 109089026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).