2-(azepan-1-ium-1-yl)-N,N-dicyclohexylacetamide

C20H37N2O+ — CID 4170985

IUPAC2-(azepan-1-ium-1-yl)-N,N-dicyclohexylacetamide
SMILESO=C(C[NH+]1CCCCCC1)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C20H36N2O/c23-20(17-21-15-9-1-2-10-16-21)22(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h18-19H,1-17H2/p+1
InChIKeyJLIKUJMBCQPFQA-UHFFFAOYSA-O
MW321.53 g/mol
LogP2.94
Rot. Bonds4

About 2-(azepan-1-ium-1-yl)-N,N-dicyclohexylacetamide

2-(azepan-1-ium-1-yl)-N,N-dicyclohexylacetamide (PubChem CID 4170985) has the molecular formula C20H37N2O+ and a molecular weight of 321.53 g/mol. Its IUPAC name is 2-(azepan-1-ium-1-yl)-N,N-dicyclohexylacetamide.

Molecular Properties

Compound Name2-(azepan-1-ium-1-yl)-N,N-dicyclohexylacetamide
PubChem CID4170985
Molecular FormulaC20H37N2O+
Molecular Weight321.53 g/mol
Exact Mass321.29
IUPAC Name2-(azepan-1-ium-1-yl)-N,N-dicyclohexylacetamide
SMILESO=C(C[NH+]1CCCCCC1)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C20H36N2O/c23-20(17-21-15-9-1-2-10-16-21)22(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h18-19H,1-17H2/p+1
InChIKeyJLIKUJMBCQPFQA-UHFFFAOYSA-O
XLogP2.94
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.53
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-(azepan-1-ium-1-yl)-N,N-dicyclohexylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ium-1-yl)-N,N-dicyclohexylacetamide?
The IUPAC name of 2-(azepan-1-ium-1-yl)-N,N-dicyclohexylacetamide (CID 4170985) is 2-(azepan-1-ium-1-yl)-N,N-dicyclohexylacetamide.
What is the SMILES notation for 2-(azepan-1-ium-1-yl)-N,N-dicyclohexylacetamide?
The canonical SMILES for 2-(azepan-1-ium-1-yl)-N,N-dicyclohexylacetamide is O=C(C[NH+]1CCCCCC1)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 2-(azepan-1-ium-1-yl)-N,N-dicyclohexylacetamide?
The InChIKey is JLIKUJMBCQPFQA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H36N2O/c23-20(17-21-15-9-1-2-10-16-21)22(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h18-19H,1-17H2/p+1.
What are the key properties of 2-(azepan-1-ium-1-yl)-N,N-dicyclohexylacetamide?
2-(azepan-1-ium-1-yl)-N,N-dicyclohexylacetamide has a molecular weight of 321.53 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ium-1-yl)-N,N-dicyclohexylacetamide is sourced from PubChem (CID 4170985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).