3-cyclopropyl-3,7-dimethyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane

C17H34N2O — CID 64871796

IUPAC3-cyclopropyl-3,7-dimethyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane
SMILESCC(C)CCOCCN1CC(C)(C2CC2)NCCC1C
InChIInChI=1S/C17H34N2O/c1-14(2)8-11-20-12-10-19-13-17(4,16-5-6-16)18-9-7-15(19)3/h14-16,18H,5-13H2,1-4H3
InChIKeyITIDEVAVBUBIJU-UHFFFAOYSA-N
MW282.47 g/mol
LogP2.90
Rot. Bonds7

About 3-cyclopropyl-3,7-dimethyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane

3-cyclopropyl-3,7-dimethyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane (PubChem CID 64871796) has the molecular formula C17H34N2O and a molecular weight of 282.47 g/mol. Its IUPAC name is 3-cyclopropyl-3,7-dimethyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name3-cyclopropyl-3,7-dimethyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane
PubChem CID64871796
Molecular FormulaC17H34N2O
Molecular Weight282.47 g/mol
Exact Mass282.27
IUPAC Name3-cyclopropyl-3,7-dimethyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane
SMILESCC(C)CCOCCN1CC(C)(C2CC2)NCCC1C
InChIInChI=1S/C17H34N2O/c1-14(2)8-11-20-12-10-19-13-17(4,16-5-6-16)18-9-7-15(19)3/h14-16,18H,5-13H2,1-4H3
InChIKeyITIDEVAVBUBIJU-UHFFFAOYSA-N
XLogP2.90
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.47
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-cyclopropyl-3,7-dimethyl-1-[2-(3-methylbutoxy)ethyl]-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-cyclopropyl-3,7-dimethyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane?
The IUPAC name of 3-cyclopropyl-3,7-dimethyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane (CID 64871796) is 3-cyclopropyl-3,7-dimethyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane.
What is the SMILES notation for 3-cyclopropyl-3,7-dimethyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane?
The canonical SMILES for 3-cyclopropyl-3,7-dimethyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane is CC(C)CCOCCN1CC(C)(C2CC2)NCCC1C.
What is the InChIKey of 3-cyclopropyl-3,7-dimethyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane?
The InChIKey is ITIDEVAVBUBIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O/c1-14(2)8-11-20-12-10-19-13-17(4,16-5-6-16)18-9-7-15(19)3/h14-16,18H,5-13H2,1-4H3.
What are the key properties of 3-cyclopropyl-3,7-dimethyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane?
3-cyclopropyl-3,7-dimethyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane has a molecular weight of 282.47 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3,7-dimethyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane is sourced from PubChem (CID 64871796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).