3-ethyl-3,7-dimethyl-1-(2-propoxyethyl)-1,4-diazepane

C14H30N2O — CID 106458890

IUPAC3-ethyl-3,7-dimethyl-1-(2-propoxyethyl)-1,4-diazepane
SMILESCCCOCCN1CC(C)(CC)NCCC1C
InChIInChI=1S/C14H30N2O/c1-5-10-17-11-9-16-12-14(4,6-2)15-8-7-13(16)3/h13,15H,5-12H2,1-4H3
InChIKeySTXSSYWOSLTYGX-UHFFFAOYSA-N
MW242.41 g/mol
LogP2.27
Rot. Bonds6

About 3-ethyl-3,7-dimethyl-1-(2-propoxyethyl)-1,4-diazepane

3-ethyl-3,7-dimethyl-1-(2-propoxyethyl)-1,4-diazepane (PubChem CID 106458890) has the molecular formula C14H30N2O and a molecular weight of 242.41 g/mol. Its IUPAC name is 3-ethyl-3,7-dimethyl-1-(2-propoxyethyl)-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-3,7-dimethyl-1-(2-propoxyethyl)-1,4-diazepane
PubChem CID106458890
Molecular FormulaC14H30N2O
Molecular Weight242.41 g/mol
Exact Mass242.24
IUPAC Name3-ethyl-3,7-dimethyl-1-(2-propoxyethyl)-1,4-diazepane
SMILESCCCOCCN1CC(C)(CC)NCCC1C
InChIInChI=1S/C14H30N2O/c1-5-10-17-11-9-16-12-14(4,6-2)15-8-7-13(16)3/h13,15H,5-12H2,1-4H3
InChIKeySTXSSYWOSLTYGX-UHFFFAOYSA-N
XLogP2.27
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-ethyl-3,7-dimethyl-1-(2-propoxyethyl)-1,4-diazepane 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 3-ethyl-3,7-dimethyl-1-(2-propoxyethyl)-1,4-diazepane?
The IUPAC name of 3-ethyl-3,7-dimethyl-1-(2-propoxyethyl)-1,4-diazepane (CID 106458890) is 3-ethyl-3,7-dimethyl-1-(2-propoxyethyl)-1,4-diazepane.
What is the SMILES notation for 3-ethyl-3,7-dimethyl-1-(2-propoxyethyl)-1,4-diazepane?
The canonical SMILES for 3-ethyl-3,7-dimethyl-1-(2-propoxyethyl)-1,4-diazepane is CCCOCCN1CC(C)(CC)NCCC1C.
What is the InChIKey of 3-ethyl-3,7-dimethyl-1-(2-propoxyethyl)-1,4-diazepane?
The InChIKey is STXSSYWOSLTYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O/c1-5-10-17-11-9-16-12-14(4,6-2)15-8-7-13(16)3/h13,15H,5-12H2,1-4H3.
What are the key properties of 3-ethyl-3,7-dimethyl-1-(2-propoxyethyl)-1,4-diazepane?
3-ethyl-3,7-dimethyl-1-(2-propoxyethyl)-1,4-diazepane has a molecular weight of 242.41 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3,7-dimethyl-1-(2-propoxyethyl)-1,4-diazepane is sourced from PubChem (CID 106458890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).