2-(azepan-1-yl)-2-oxo-N-(pyridin-3-ylmethyl)acetamide

C14H19N3O2 — CID 108506694

IUPAC2-(azepan-1-yl)-2-oxo-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(NCc1cccnc1)C(=O)N1CCCCCC1
InChIInChI=1S/C14H19N3O2/c18-13(16-11-12-6-5-7-15-10-12)14(19)17-8-3-1-2-4-9-17/h5-7,10H,1-4,8-9,11H2,(H,16,18)
InChIKeyWBMQRVQFCPMYAO-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.10
Rot. Bonds2

About 2-(azepan-1-yl)-2-oxo-N-(pyridin-3-ylmethyl)acetamide

2-(azepan-1-yl)-2-oxo-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 108506694) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-oxo-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-2-oxo-N-(pyridin-3-ylmethyl)acetamide
PubChem CID108506694
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name2-(azepan-1-yl)-2-oxo-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(NCc1cccnc1)C(=O)N1CCCCCC1
InChIInChI=1S/C14H19N3O2/c18-13(16-11-12-6-5-7-15-10-12)14(19)17-8-3-1-2-4-9-17/h5-7,10H,1-4,8-9,11H2,(H,16,18)
InChIKeyWBMQRVQFCPMYAO-UHFFFAOYSA-N
XLogP1.10
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-oxo-N-(pyridin-3-ylmethyl)-3-pyrrolidin-1-ylpropanamide
CID 108941959
N-(pyridin-3-ylmethyl)-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044237
(Z)-3-(azepan-1-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837414
5-(azepane-1-carbonyl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 109106016
1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 134056885
1-N,1-N-dimethyl-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide
CID 47028623
N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 25236359
N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 595870
N-(2-hydroxyethyl)-N'-(pyridin-3-ylmethyl)oxamide
CID 3136535
(3R)-1-(furan-2-carbonyl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 32618175
(3R)-1-[(E)-4-oxo-4-(pyridin-3-ylmethylamino)but-2-enoyl]piperidine-3-carboxylic acid
CID 167883244
4-N-(pyridin-3-ylmethyl)piperidine-1,4-dicarboxamide
CID 71166492

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-2-oxo-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-(azepan-1-yl)-2-oxo-N-(pyridin-3-ylmethyl)acetamide (CID 108506694) is 2-(azepan-1-yl)-2-oxo-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(azepan-1-yl)-2-oxo-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-(azepan-1-yl)-2-oxo-N-(pyridin-3-ylmethyl)acetamide is O=C(NCc1cccnc1)C(=O)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-2-oxo-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is WBMQRVQFCPMYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c18-13(16-11-12-6-5-7-15-10-12)14(19)17-8-3-1-2-4-9-17/h5-7,10H,1-4,8-9,11H2,(H,16,18).
What are the key properties of 2-(azepan-1-yl)-2-oxo-N-(pyridin-3-ylmethyl)acetamide?
2-(azepan-1-yl)-2-oxo-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 261.32 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-2-oxo-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 108506694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).