2-(azepan-1-yl)-N-(2-cyanoethyl)-N-methylacetamide

C12H21N3O — CID 43213998

IUPAC2-(azepan-1-yl)-N-(2-cyanoethyl)-N-methylacetamide
SMILESCN(CCC#N)C(=O)CN1CCCCCC1
InChIInChI=1S/C12H21N3O/c1-14(8-6-7-13)12(16)11-15-9-4-2-3-5-10-15/h2-6,8-11H2,1H3
InChIKeyQBAFCKUMPNVJHA-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.23
Rot. Bonds4

About 2-(azepan-1-yl)-N-(2-cyanoethyl)-N-methylacetamide

2-(azepan-1-yl)-N-(2-cyanoethyl)-N-methylacetamide (PubChem CID 43213998) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(2-cyanoethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(2-cyanoethyl)-N-methylacetamide
PubChem CID43213998
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name2-(azepan-1-yl)-N-(2-cyanoethyl)-N-methylacetamide
SMILESCN(CCC#N)C(=O)CN1CCCCCC1
InChIInChI=1S/C12H21N3O/c1-14(8-6-7-13)12(16)11-15-9-4-2-3-5-10-15/h2-6,8-11H2,1H3
InChIKeyQBAFCKUMPNVJHA-UHFFFAOYSA-N
XLogP1.23
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-(2-cyanoethyl)-N-methylacetamide?
The IUPAC name of 2-(azepan-1-yl)-N-(2-cyanoethyl)-N-methylacetamide (CID 43213998) is 2-(azepan-1-yl)-N-(2-cyanoethyl)-N-methylacetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-(2-cyanoethyl)-N-methylacetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-(2-cyanoethyl)-N-methylacetamide is CN(CCC#N)C(=O)CN1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-N-(2-cyanoethyl)-N-methylacetamide?
The InChIKey is QBAFCKUMPNVJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-14(8-6-7-13)12(16)11-15-9-4-2-3-5-10-15/h2-6,8-11H2,1H3.
What are the key properties of 2-(azepan-1-yl)-N-(2-cyanoethyl)-N-methylacetamide?
2-(azepan-1-yl)-N-(2-cyanoethyl)-N-methylacetamide has a molecular weight of 223.32 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-(2-cyanoethyl)-N-methylacetamide is sourced from PubChem (CID 43213998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).