2,5-ditert-butyl-1,2-benzodiazepine

C17H24N2 — CID 172813665

IUPAC2,5-ditert-butyl-1,2-benzodiazepine
SMILESCC(C)(C)C1=c2ccccc2=NN(C(C)(C)C)C=C1
InChIInChI=1S/C17H24N2/c1-16(2,3)14-11-12-19(17(4,5)6)18-15-10-8-7-9-13(14)15/h7-12H,1-6H3
InChIKeySNHCKQUPSSBKKB-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.05
Rot. Bonds

About 2,5-ditert-butyl-1,2-benzodiazepine

2,5-ditert-butyl-1,2-benzodiazepine (PubChem CID 172813665) has the molecular formula C17H24N2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 2,5-ditert-butyl-1,2-benzodiazepine.

Molecular Properties

Compound Name2,5-ditert-butyl-1,2-benzodiazepine
PubChem CID172813665
Molecular FormulaC17H24N2
Molecular Weight256.39 g/mol
Exact Mass256.19
IUPAC Name2,5-ditert-butyl-1,2-benzodiazepine
SMILESCC(C)(C)C1=c2ccccc2=NN(C(C)(C)C)C=C1
InChIInChI=1S/C17H24N2/c1-16(2,3)14-11-12-19(17(4,5)6)18-15-10-8-7-9-13(14)15/h7-12H,1-6H3
InChIKeySNHCKQUPSSBKKB-UHFFFAOYSA-N
XLogP3.05
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5-ditert-butyl-1,2-benzodiazepine?
The IUPAC name of 2,5-ditert-butyl-1,2-benzodiazepine (CID 172813665) is 2,5-ditert-butyl-1,2-benzodiazepine.
What is the SMILES notation for 2,5-ditert-butyl-1,2-benzodiazepine?
The canonical SMILES for 2,5-ditert-butyl-1,2-benzodiazepine is CC(C)(C)C1=c2ccccc2=NN(C(C)(C)C)C=C1.
What is the InChIKey of 2,5-ditert-butyl-1,2-benzodiazepine?
The InChIKey is SNHCKQUPSSBKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2/c1-16(2,3)14-11-12-19(17(4,5)6)18-15-10-8-7-9-13(14)15/h7-12H,1-6H3.
What are the key properties of 2,5-ditert-butyl-1,2-benzodiazepine?
2,5-ditert-butyl-1,2-benzodiazepine has a molecular weight of 256.39 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butyl-1,2-benzodiazepine is sourced from PubChem (CID 172813665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).