1-(3,3,5,5-tetramethylcyclohexyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

C19H30N2 — CID 115999280

IUPAC1-(3,3,5,5-tetramethylcyclohexyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCC1(C)CC(N2CCNCc3ccccc32)CC(C)(C)C1
InChIInChI=1S/C19H30N2/c1-18(2)11-16(12-19(3,4)14-18)21-10-9-20-13-15-7-5-6-8-17(15)21/h5-8,16,20H,9-14H2,1-4H3
InChIKeyJPBSNPRRPHUWSO-UHFFFAOYSA-N
MW286.46 g/mol
LogP4.20
Rot. Bonds1

About 1-(3,3,5,5-tetramethylcyclohexyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-(3,3,5,5-tetramethylcyclohexyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 115999280) has the molecular formula C19H30N2 and a molecular weight of 286.46 g/mol. Its IUPAC name is 1-(3,3,5,5-tetramethylcyclohexyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(3,3,5,5-tetramethylcyclohexyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID115999280
Molecular FormulaC19H30N2
Molecular Weight286.46 g/mol
Exact Mass286.24
IUPAC Name1-(3,3,5,5-tetramethylcyclohexyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCC1(C)CC(N2CCNCc3ccccc32)CC(C)(C)C1
InChIInChI=1S/C19H30N2/c1-18(2)11-16(12-19(3,4)14-18)21-10-9-20-13-15-7-5-6-8-17(15)21/h5-8,16,20H,9-14H2,1-4H3
InChIKeyJPBSNPRRPHUWSO-UHFFFAOYSA-N
XLogP4.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3,5,5-tetramethylcyclohexyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-(3,3,5,5-tetramethylcyclohexyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 115999280) is 1-(3,3,5,5-tetramethylcyclohexyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-(3,3,5,5-tetramethylcyclohexyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-(3,3,5,5-tetramethylcyclohexyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is CC1(C)CC(N2CCNCc3ccccc32)CC(C)(C)C1.
What is the InChIKey of 1-(3,3,5,5-tetramethylcyclohexyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is JPBSNPRRPHUWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2/c1-18(2)11-16(12-19(3,4)14-18)21-10-9-20-13-15-7-5-6-8-17(15)21/h5-8,16,20H,9-14H2,1-4H3.
What are the key properties of 1-(3,3,5,5-tetramethylcyclohexyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-(3,3,5,5-tetramethylcyclohexyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 286.46 g/mol, XLogP of 4.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,5,5-tetramethylcyclohexyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 115999280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).