3-cyclohexyl-7-methyl-1-(2-methylpentyl)-1,4-diazepane

C18H36N2 — CID 64871015

IUPAC3-cyclohexyl-7-methyl-1-(2-methylpentyl)-1,4-diazepane
SMILESCCCC(C)CN1CC(C2CCCCC2)NCCC1C
InChIInChI=1S/C18H36N2/c1-4-8-15(2)13-20-14-18(19-12-11-16(20)3)17-9-6-5-7-10-17/h15-19H,4-14H2,1-3H3
InChIKeyINKPYPBXFUGOCE-UHFFFAOYSA-N
MW280.50 g/mol
LogP4.06
Rot. Bonds5

About 3-cyclohexyl-7-methyl-1-(2-methylpentyl)-1,4-diazepane

3-cyclohexyl-7-methyl-1-(2-methylpentyl)-1,4-diazepane (PubChem CID 64871015) has the molecular formula C18H36N2 and a molecular weight of 280.50 g/mol. Its IUPAC name is 3-cyclohexyl-7-methyl-1-(2-methylpentyl)-1,4-diazepane.

Molecular Properties

Compound Name3-cyclohexyl-7-methyl-1-(2-methylpentyl)-1,4-diazepane
PubChem CID64871015
Molecular FormulaC18H36N2
Molecular Weight280.50 g/mol
Exact Mass280.29
IUPAC Name3-cyclohexyl-7-methyl-1-(2-methylpentyl)-1,4-diazepane
SMILESCCCC(C)CN1CC(C2CCCCC2)NCCC1C
InChIInChI=1S/C18H36N2/c1-4-8-15(2)13-20-14-18(19-12-11-16(20)3)17-9-6-5-7-10-17/h15-19H,4-14H2,1-3H3
InChIKeyINKPYPBXFUGOCE-UHFFFAOYSA-N
XLogP4.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.50
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-cyclohexyl-2-methyl-1-(2-methylpentyl)piperazine
CID 64860363
3-cyclohexyl-7-methyl-1-pentan-2-yl-1,4-diazepane
CID 107888744
3-cyclohexyl-7-methyl-1-(4-methylpentyl)-1,4-diazepane
CID 83168863
3-tert-butyl-7-methyl-1-(2-methylpentyl)-1,4-diazepane
CID 64870421
1-(cyclopentylmethyl)-3-cyclopropyl-7-methyl-1,4-diazepane
CID 64870248
7-methyl-1-(2-methylpentyl)-1,4-diazepane
CID 64871379
2-cyclohexyl-1-(2-methylpentyl)-5-propan-2-ylpiperazine
CID 64839636
3-cyclopropyl-7-methyl-1-[2-(3-methylbutoxy)ethyl]-1,4-diazepane
CID 64871414
3-cyclopropyl-3,7-dimethyl-1-(2-methylpentyl)-1,4-diazepane
CID 64870416
3-cyclopropyl-1-(3-ethoxypropyl)-7-methyl-1,4-diazepane
CID 65177699
5-cyclohexyl-2-propan-2-yl-1-propylpiperazine
CID 64861326
3-cyclohexyl-1-(2-methyl-3-methylsulfanylpropyl)-1,4-diazepane
CID 64950416

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-7-methyl-1-(2-methylpentyl)-1,4-diazepane?
The IUPAC name of 3-cyclohexyl-7-methyl-1-(2-methylpentyl)-1,4-diazepane (CID 64871015) is 3-cyclohexyl-7-methyl-1-(2-methylpentyl)-1,4-diazepane.
What is the SMILES notation for 3-cyclohexyl-7-methyl-1-(2-methylpentyl)-1,4-diazepane?
The canonical SMILES for 3-cyclohexyl-7-methyl-1-(2-methylpentyl)-1,4-diazepane is CCCC(C)CN1CC(C2CCCCC2)NCCC1C.
What is the InChIKey of 3-cyclohexyl-7-methyl-1-(2-methylpentyl)-1,4-diazepane?
The InChIKey is INKPYPBXFUGOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2/c1-4-8-15(2)13-20-14-18(19-12-11-16(20)3)17-9-6-5-7-10-17/h15-19H,4-14H2,1-3H3.
What are the key properties of 3-cyclohexyl-7-methyl-1-(2-methylpentyl)-1,4-diazepane?
3-cyclohexyl-7-methyl-1-(2-methylpentyl)-1,4-diazepane has a molecular weight of 280.50 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-7-methyl-1-(2-methylpentyl)-1,4-diazepane is sourced from PubChem (CID 64871015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).