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

C16H30N2 — CID 23552376

IUPAC5,6-ditert-butyl-1-propyl-2,7-dihydro-1,4-diazepine
SMILESCCCN1CC=NC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C16H30N2/c1-8-10-18-11-9-17-14(16(5,6)7)13(12-18)15(2,3)4/h9H,8,10-12H2,1-7H3
InChIKeyKYNQOEXTXOCLMU-UHFFFAOYSA-N
MW250.43 g/mol
LogP4.13
Rot. Bonds2

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

5,6-ditert-butyl-1-propyl-2,7-dihydro-1,4-diazepine (PubChem CID 23552376) has the molecular formula C16H30N2 and a molecular weight of 250.43 g/mol. Its IUPAC name is 5,6-ditert-butyl-1-propyl-2,7-dihydro-1,4-diazepine.

Molecular Properties

Compound Name5,6-ditert-butyl-1-propyl-2,7-dihydro-1,4-diazepine
PubChem CID23552376
Molecular FormulaC16H30N2
Molecular Weight250.43 g/mol
Exact Mass250.24
IUPAC Name5,6-ditert-butyl-1-propyl-2,7-dihydro-1,4-diazepine
SMILESCCCN1CC=NC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C16H30N2/c1-8-10-18-11-9-17-14(16(5,6)7)13(12-18)15(2,3)4/h9H,8,10-12H2,1-7H3
InChIKeyKYNQOEXTXOCLMU-UHFFFAOYSA-N
XLogP4.13
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5,6-ditert-butyl-1-propyl-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

Related Compounds

1-Butyl-5,6-ditert-butyl-2,7-dihydro-1,4-diazepine
CID 20871995
5,6-Ditert-butyl-1-methyl-2,7-dihydro-1,4-diazepine
CID 23402552
4,5-ditert-butyl-3-isocyano-1-propan-2-yl-3H-pyrrol-1-ium
CID 162423610

Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butyl-1-propyl-2,7-dihydro-1,4-diazepine?
The IUPAC name of 5,6-ditert-butyl-1-propyl-2,7-dihydro-1,4-diazepine (CID 23552376) is 5,6-ditert-butyl-1-propyl-2,7-dihydro-1,4-diazepine.
What is the SMILES notation for 5,6-ditert-butyl-1-propyl-2,7-dihydro-1,4-diazepine?
The canonical SMILES for 5,6-ditert-butyl-1-propyl-2,7-dihydro-1,4-diazepine is CCCN1CC=NC(C(C)(C)C)=C(C(C)(C)C)C1.
What is the InChIKey of 5,6-ditert-butyl-1-propyl-2,7-dihydro-1,4-diazepine?
The InChIKey is KYNQOEXTXOCLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2/c1-8-10-18-11-9-17-14(16(5,6)7)13(12-18)15(2,3)4/h9H,8,10-12H2,1-7H3.
What are the key properties of 5,6-ditert-butyl-1-propyl-2,7-dihydro-1,4-diazepine?
5,6-ditert-butyl-1-propyl-2,7-dihydro-1,4-diazepine has a molecular weight of 250.43 g/mol, XLogP of 4.13, 2 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-propyl-2,7-dihydro-1,4-diazepine is sourced from PubChem (CID 23552376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).