3-cyclohexyl-1-(oxan-2-ylmethyl)-1,4-diazepane

C17H32N2O — CID 64871313

IUPAC3-cyclohexyl-1-(oxan-2-ylmethyl)-1,4-diazepane
SMILESC1CCC(C2CN(CC3CCCCO3)CCCN2)CC1
InChIInChI=1S/C17H32N2O/c1-2-7-15(8-3-1)17-14-19(11-6-10-18-17)13-16-9-4-5-12-20-16/h15-18H,1-14H2
InChIKeyDTNAPARCXCMJHA-UHFFFAOYSA-N
MW280.46 g/mol
LogP2.80
Rot. Bonds3

About 3-cyclohexyl-1-(oxan-2-ylmethyl)-1,4-diazepane

3-cyclohexyl-1-(oxan-2-ylmethyl)-1,4-diazepane (PubChem CID 64871313) has the molecular formula C17H32N2O and a molecular weight of 280.46 g/mol. Its IUPAC name is 3-cyclohexyl-1-(oxan-2-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name3-cyclohexyl-1-(oxan-2-ylmethyl)-1,4-diazepane
PubChem CID64871313
Molecular FormulaC17H32N2O
Molecular Weight280.46 g/mol
Exact Mass280.25
IUPAC Name3-cyclohexyl-1-(oxan-2-ylmethyl)-1,4-diazepane
SMILESC1CCC(C2CN(CC3CCCCO3)CCCN2)CC1
InChIInChI=1S/C17H32N2O/c1-2-7-15(8-3-1)17-14-19(11-6-10-18-17)13-16-9-4-5-12-20-16/h15-18H,1-14H2
InChIKeyDTNAPARCXCMJHA-UHFFFAOYSA-N
XLogP2.80
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-cyclohexyl-1-(oxan-2-ylmethyl)-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

Related Compounds

3-cyclopropyl-1-(oxan-2-ylmethyl)-1,4-diazepane
CID 64871322
3-methyl-1-(oxolan-2-ylmethyl)-1,4-diazepane
CID 64858824
3-cyclopropyl-1-[(5-methyloxolan-2-yl)methyl]-1,4-diazepane
CID 103141652
1-(oxan-2-ylmethyl)piperazine
CID 14981447
(3S)-1-(oxan-2-ylmethyl)piperidin-3-ol
CID 107225728
3-cyclohexyl-1-(3-fluoropropyl)-1,4-diazepane
CID 81114088
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-4-ethylmorpholine
CID 102682618
3-cyclopropyl-1-[(2-methylcyclohexyl)methyl]-1,4-diazepane
CID 64944041
1-[2-(oxolan-2-yl)ethyl]-3-pyrrolidin-2-ylpiperidine
CID 65162427
3-(2-methylpropyl)-1-(oxan-2-ylmethyl)piperazine
CID 64834625
5-[(3-cyclohexyl-1,4-diazepan-1-yl)methyl]-3-methyl-1,2,4-oxadiazole
CID 64950734
3-cyclohexyl-1-(2-methyl-3-methylsulfanylpropyl)-1,4-diazepane
CID 64950416

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-(oxan-2-ylmethyl)-1,4-diazepane?
The IUPAC name of 3-cyclohexyl-1-(oxan-2-ylmethyl)-1,4-diazepane (CID 64871313) is 3-cyclohexyl-1-(oxan-2-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 3-cyclohexyl-1-(oxan-2-ylmethyl)-1,4-diazepane?
The canonical SMILES for 3-cyclohexyl-1-(oxan-2-ylmethyl)-1,4-diazepane is C1CCC(C2CN(CC3CCCCO3)CCCN2)CC1.
What is the InChIKey of 3-cyclohexyl-1-(oxan-2-ylmethyl)-1,4-diazepane?
The InChIKey is DTNAPARCXCMJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O/c1-2-7-15(8-3-1)17-14-19(11-6-10-18-17)13-16-9-4-5-12-20-16/h15-18H,1-14H2.
What are the key properties of 3-cyclohexyl-1-(oxan-2-ylmethyl)-1,4-diazepane?
3-cyclohexyl-1-(oxan-2-ylmethyl)-1,4-diazepane has a molecular weight of 280.46 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-(oxan-2-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 64871313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).