1-cyclohexyl-3,3,9-trimethyl-4,5-dihydro-2H-1,4-benzodiazepine

C18H28N2 — CID 82247756

IUPAC1-cyclohexyl-3,3,9-trimethyl-4,5-dihydro-2H-1,4-benzodiazepine
SMILESCc1cccc2c1N(C1CCCCC1)CC(C)(C)NC2
InChIInChI=1S/C18H28N2/c1-14-8-7-9-15-12-19-18(2,3)13-20(17(14)15)16-10-5-4-6-11-16/h7-9,16,19H,4-6,10-13H2,1-3H3
InChIKeyICRWNAFHQHIBGM-UHFFFAOYSA-N
MW272.44 g/mol
LogP4.02
Rot. Bonds1

About 1-cyclohexyl-3,3,9-trimethyl-4,5-dihydro-2H-1,4-benzodiazepine

1-cyclohexyl-3,3,9-trimethyl-4,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 82247756) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 1-cyclohexyl-3,3,9-trimethyl-4,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name1-cyclohexyl-3,3,9-trimethyl-4,5-dihydro-2H-1,4-benzodiazepine
PubChem CID82247756
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC Name1-cyclohexyl-3,3,9-trimethyl-4,5-dihydro-2H-1,4-benzodiazepine
SMILESCc1cccc2c1N(C1CCCCC1)CC(C)(C)NC2
InChIInChI=1S/C18H28N2/c1-14-8-7-9-15-12-19-18(2,3)13-20(17(14)15)16-10-5-4-6-11-16/h7-9,16,19H,4-6,10-13H2,1-3H3
InChIKeyICRWNAFHQHIBGM-UHFFFAOYSA-N
XLogP4.02
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3,3,9-trimethyl-4,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 1-cyclohexyl-3,3,9-trimethyl-4,5-dihydro-2H-1,4-benzodiazepine (CID 82247756) is 1-cyclohexyl-3,3,9-trimethyl-4,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 1-cyclohexyl-3,3,9-trimethyl-4,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 1-cyclohexyl-3,3,9-trimethyl-4,5-dihydro-2H-1,4-benzodiazepine is Cc1cccc2c1N(C1CCCCC1)CC(C)(C)NC2.
What is the InChIKey of 1-cyclohexyl-3,3,9-trimethyl-4,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is ICRWNAFHQHIBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2/c1-14-8-7-9-15-12-19-18(2,3)13-20(17(14)15)16-10-5-4-6-11-16/h7-9,16,19H,4-6,10-13H2,1-3H3.
What are the key properties of 1-cyclohexyl-3,3,9-trimethyl-4,5-dihydro-2H-1,4-benzodiazepine?
1-cyclohexyl-3,3,9-trimethyl-4,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 272.44 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3,3,9-trimethyl-4,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 82247756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).