1-cyclohexyl-3,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

C17H26N2 — CID 82245752

IUPAC1-cyclohexyl-3,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCc1ccc2c(c1)CNC(C)CN2C1CCCCC1
InChIInChI=1S/C17H26N2/c1-13-8-9-17-15(10-13)11-18-14(2)12-19(17)16-6-4-3-5-7-16/h8-10,14,16,18H,3-7,11-12H2,1-2H3
InChIKeyXHMIFFUJEHVQFE-UHFFFAOYSA-N
MW258.41 g/mol
LogP3.63
Rot. Bonds1

About 1-cyclohexyl-3,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-cyclohexyl-3,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 82245752) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 1-cyclohexyl-3,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-cyclohexyl-3,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID82245752
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name1-cyclohexyl-3,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCc1ccc2c(c1)CNC(C)CN2C1CCCCC1
InChIInChI=1S/C17H26N2/c1-13-8-9-17-15(10-13)11-18-14(2)12-19(17)16-6-4-3-5-7-16/h8-10,14,16,18H,3-7,11-12H2,1-2H3
InChIKeyXHMIFFUJEHVQFE-UHFFFAOYSA-N
XLogP3.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-cyclohexyl-3,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 82245752) is 1-cyclohexyl-3,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-cyclohexyl-3,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-cyclohexyl-3,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is Cc1ccc2c(c1)CNC(C)CN2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is XHMIFFUJEHVQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2/c1-13-8-9-17-15(10-13)11-18-14(2)12-19(17)16-6-4-3-5-7-16/h8-10,14,16,18H,3-7,11-12H2,1-2H3.
What are the key properties of 1-cyclohexyl-3,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-cyclohexyl-3,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 258.41 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 82245752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).