1-ethyl-3-methyl-1,4-diazocan-2-one

C9H18N2O — CID 117016221

IUPAC1-ethyl-3-methyl-1,4-diazocan-2-one
SMILESCCN1CCCCNC(C)C1=O
InChIInChI=1S/C9H18N2O/c1-3-11-7-5-4-6-10-8(2)9(11)12/h8,10H,3-7H2,1-2H3
InChIKeyQOUWAGOFNCHPHP-UHFFFAOYSA-N
MW170.26 g/mol
LogP0.61
Rot. Bonds1

About 1-ethyl-3-methyl-1,4-diazocan-2-one

1-ethyl-3-methyl-1,4-diazocan-2-one (PubChem CID 117016221) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 1-ethyl-3-methyl-1,4-diazocan-2-one.

Molecular Properties

Compound Name1-ethyl-3-methyl-1,4-diazocan-2-one
PubChem CID117016221
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name1-ethyl-3-methyl-1,4-diazocan-2-one
SMILESCCN1CCCCNC(C)C1=O
InChIInChI=1S/C9H18N2O/c1-3-11-7-5-4-6-10-8(2)9(11)12/h8,10H,3-7H2,1-2H3
InChIKeyQOUWAGOFNCHPHP-UHFFFAOYSA-N
XLogP0.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-ethyl-3-methyl-1,4-diazocan-2-one 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 1-ethyl-3-methyl-1,4-diazocan-2-one?
The IUPAC name of 1-ethyl-3-methyl-1,4-diazocan-2-one (CID 117016221) is 1-ethyl-3-methyl-1,4-diazocan-2-one.
What is the SMILES notation for 1-ethyl-3-methyl-1,4-diazocan-2-one?
The canonical SMILES for 1-ethyl-3-methyl-1,4-diazocan-2-one is CCN1CCCCNC(C)C1=O.
What is the InChIKey of 1-ethyl-3-methyl-1,4-diazocan-2-one?
The InChIKey is QOUWAGOFNCHPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O/c1-3-11-7-5-4-6-10-8(2)9(11)12/h8,10H,3-7H2,1-2H3.
What are the key properties of 1-ethyl-3-methyl-1,4-diazocan-2-one?
1-ethyl-3-methyl-1,4-diazocan-2-one has a molecular weight of 170.26 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-1,4-diazocan-2-one is sourced from PubChem (CID 117016221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).