1-(4-tert-butylcyclohexyl)-3-propan-2-yl-1,4-diazepane

C18H36N2 — CID 82249117

IUPAC1-(4-tert-butylcyclohexyl)-3-propan-2-yl-1,4-diazepane
SMILESCC(C)C1CN(C2CCC(C(C)(C)C)CC2)CCCN1
InChIInChI=1S/C18H36N2/c1-14(2)17-13-20(12-6-11-19-17)16-9-7-15(8-10-16)18(3,4)5/h14-17,19H,6-13H2,1-5H3
InChIKeyJAGVJYXOOOSJGI-UHFFFAOYSA-N
MW280.50 g/mol
LogP3.91
Rot. Bonds2

About 1-(4-tert-butylcyclohexyl)-3-propan-2-yl-1,4-diazepane

1-(4-tert-butylcyclohexyl)-3-propan-2-yl-1,4-diazepane (PubChem CID 82249117) has the molecular formula C18H36N2 and a molecular weight of 280.50 g/mol. Its IUPAC name is 1-(4-tert-butylcyclohexyl)-3-propan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-(4-tert-butylcyclohexyl)-3-propan-2-yl-1,4-diazepane
PubChem CID82249117
Molecular FormulaC18H36N2
Molecular Weight280.50 g/mol
Exact Mass280.29
IUPAC Name1-(4-tert-butylcyclohexyl)-3-propan-2-yl-1,4-diazepane
SMILESCC(C)C1CN(C2CCC(C(C)(C)C)CC2)CCCN1
InChIInChI=1S/C18H36N2/c1-14(2)17-13-20(12-6-11-19-17)16-9-7-15(8-10-16)18(3,4)5/h14-17,19H,6-13H2,1-5H3
InChIKeyJAGVJYXOOOSJGI-UHFFFAOYSA-N
XLogP3.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylcyclohexyl)-3-propan-2-yl-1,4-diazepane?
The IUPAC name of 1-(4-tert-butylcyclohexyl)-3-propan-2-yl-1,4-diazepane (CID 82249117) is 1-(4-tert-butylcyclohexyl)-3-propan-2-yl-1,4-diazepane.
What is the SMILES notation for 1-(4-tert-butylcyclohexyl)-3-propan-2-yl-1,4-diazepane?
The canonical SMILES for 1-(4-tert-butylcyclohexyl)-3-propan-2-yl-1,4-diazepane is CC(C)C1CN(C2CCC(C(C)(C)C)CC2)CCCN1.
What is the InChIKey of 1-(4-tert-butylcyclohexyl)-3-propan-2-yl-1,4-diazepane?
The InChIKey is JAGVJYXOOOSJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2/c1-14(2)17-13-20(12-6-11-19-17)16-9-7-15(8-10-16)18(3,4)5/h14-17,19H,6-13H2,1-5H3.
What are the key properties of 1-(4-tert-butylcyclohexyl)-3-propan-2-yl-1,4-diazepane?
1-(4-tert-butylcyclohexyl)-3-propan-2-yl-1,4-diazepane has a molecular weight of 280.50 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylcyclohexyl)-3-propan-2-yl-1,4-diazepane is sourced from PubChem (CID 82249117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).