5,6-ditert-butyl-1-methyl-2,7-dihydro-1,4-diazepine

C14H26N2 — CID 23402552

IUPAC5,6-ditert-butyl-1-methyl-2,7-dihydro-1,4-diazepine
SMILESCN1CC=NC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C14H26N2/c1-13(2,3)11-10-16(7)9-8-15-12(11)14(4,5)6/h8H,9-10H2,1-7H3
InChIKeyBIFCOAMGTMJCQT-UHFFFAOYSA-N
MW222.38 g/mol
LogP3.35
Rot. Bonds

About 5,6-ditert-butyl-1-methyl-2,7-dihydro-1,4-diazepine

5,6-ditert-butyl-1-methyl-2,7-dihydro-1,4-diazepine (PubChem CID 23402552) has the molecular formula C14H26N2 and a molecular weight of 222.38 g/mol. Its IUPAC name is 5,6-ditert-butyl-1-methyl-2,7-dihydro-1,4-diazepine.

Molecular Properties

Compound Name5,6-ditert-butyl-1-methyl-2,7-dihydro-1,4-diazepine
PubChem CID23402552
Molecular FormulaC14H26N2
Molecular Weight222.38 g/mol
Exact Mass222.21
IUPAC Name5,6-ditert-butyl-1-methyl-2,7-dihydro-1,4-diazepine
SMILESCN1CC=NC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C14H26N2/c1-13(2,3)11-10-16(7)9-8-15-12(11)14(4,5)6/h8H,9-10H2,1-7H3
InChIKeyBIFCOAMGTMJCQT-UHFFFAOYSA-N
XLogP3.35
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.38
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5,6-ditert-butyl-1-methyl-2,7-dihydro-1,4-diazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butyl-1-methyl-2,7-dihydro-1,4-diazepine?
The IUPAC name of 5,6-ditert-butyl-1-methyl-2,7-dihydro-1,4-diazepine (CID 23402552) is 5,6-ditert-butyl-1-methyl-2,7-dihydro-1,4-diazepine.
What is the SMILES notation for 5,6-ditert-butyl-1-methyl-2,7-dihydro-1,4-diazepine?
The canonical SMILES for 5,6-ditert-butyl-1-methyl-2,7-dihydro-1,4-diazepine is CN1CC=NC(C(C)(C)C)=C(C(C)(C)C)C1.
What is the InChIKey of 5,6-ditert-butyl-1-methyl-2,7-dihydro-1,4-diazepine?
The InChIKey is BIFCOAMGTMJCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2/c1-13(2,3)11-10-16(7)9-8-15-12(11)14(4,5)6/h8H,9-10H2,1-7H3.
What are the key properties of 5,6-ditert-butyl-1-methyl-2,7-dihydro-1,4-diazepine?
5,6-ditert-butyl-1-methyl-2,7-dihydro-1,4-diazepine has a molecular weight of 222.38 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butyl-1-methyl-2,7-dihydro-1,4-diazepine is sourced from PubChem (CID 23402552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).