3-cyclohexyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane

C18H36N2O — CID 64872103

IUPAC3-cyclohexyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane
SMILESCC(C)CCOCCN1CCCNC(C2CCCCC2)C1
InChIInChI=1S/C18H36N2O/c1-16(2)9-13-21-14-12-20-11-6-10-19-18(15-20)17-7-4-3-5-8-17/h16-19H,3-15H2,1-2H3
InChIKeyGODWIYPYSPKXMD-UHFFFAOYSA-N
MW296.50 g/mol
LogP3.29
Rot. Bonds7

About 3-cyclohexyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane

3-cyclohexyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane (PubChem CID 64872103) has the molecular formula C18H36N2O and a molecular weight of 296.50 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane
PubChem CID64872103
Molecular FormulaC18H36N2O
Molecular Weight296.50 g/mol
Exact Mass296.28
IUPAC Name3-cyclohexyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane
SMILESCC(C)CCOCCN1CCCNC(C2CCCCC2)C1
InChIInChI=1S/C18H36N2O/c1-16(2)9-13-21-14-12-20-11-6-10-19-18(15-20)17-7-4-3-5-8-17/h16-19H,3-15H2,1-2H3
InChIKeyGODWIYPYSPKXMD-UHFFFAOYSA-N
XLogP3.29
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.50
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopropyl-1-[2-(2-methoxyethoxy)ethyl]-1,4-diazepane
CID 64872115
3-cyclohexyl-1-(5-methylhexyl)piperazine
CID 115327049
3-cyclohexyl-1-(3-fluoropropyl)-1,4-diazepane
CID 81114088
1-(2-cyclopentyloxyethyl)-3-cyclopropyl-1,4-diazepane
CID 64951588
3-cyclohexyl-1-(2-cyclopentyloxyethyl)piperazine
CID 64951819
3-cyclohexyl-1-(2-methyl-3-methylsulfanylpropyl)-1,4-diazepane
CID 64950416
1-[2-(3-methylbutoxy)ethyl]-3-phenyl-1,4-diazepane
CID 64859236
1-(4-methylpentyl)-3-pyrrolidin-2-ylpiperidine
CID 83158375
3-cyclopropyl-1-(2,4-dimethylpentyl)-1,4-diazepane
CID 114201405
3-cyclopropyl-1-(3-methylbutyl)piperazine
CID 64834609
3-chloro-1-[2-(3-methylbutoxy)ethyl]piperidine
CID 63386728
3-bromo-1-[2-(3-methylbutoxy)ethyl]piperidine
CID 80680216

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane?
The IUPAC name of 3-cyclohexyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane (CID 64872103) is 3-cyclohexyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane.
What is the SMILES notation for 3-cyclohexyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane?
The canonical SMILES for 3-cyclohexyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane is CC(C)CCOCCN1CCCNC(C2CCCCC2)C1.
What is the InChIKey of 3-cyclohexyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane?
The InChIKey is GODWIYPYSPKXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O/c1-16(2)9-13-21-14-12-20-11-6-10-19-18(15-20)17-7-4-3-5-8-17/h16-19H,3-15H2,1-2H3.
What are the key properties of 3-cyclohexyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane?
3-cyclohexyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane has a molecular weight of 296.50 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane is sourced from PubChem (CID 64872103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).