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

C17H32N2 — CID 20871995

IUPAC1-butyl-5,6-ditert-butyl-2,7-dihydro-1,4-diazepine
SMILESCCCCN1CC=NC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C17H32N2/c1-8-9-11-19-12-10-18-15(17(5,6)7)14(13-19)16(2,3)4/h10H,8-9,11-13H2,1-7H3
InChIKeyZQZAAHCAYDALCI-UHFFFAOYSA-N
MW264.46 g/mol
LogP4.52
Rot. Bonds3

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

1-butyl-5,6-ditert-butyl-2,7-dihydro-1,4-diazepine (PubChem CID 20871995) has the molecular formula C17H32N2 and a molecular weight of 264.46 g/mol. Its IUPAC name is 1-butyl-5,6-ditert-butyl-2,7-dihydro-1,4-diazepine.

Molecular Properties

Compound Name1-butyl-5,6-ditert-butyl-2,7-dihydro-1,4-diazepine
PubChem CID20871995
Molecular FormulaC17H32N2
Molecular Weight264.46 g/mol
Exact Mass264.26
IUPAC Name1-butyl-5,6-ditert-butyl-2,7-dihydro-1,4-diazepine
SMILESCCCCN1CC=NC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C17H32N2/c1-8-9-11-19-12-10-18-15(17(5,6)7)14(13-19)16(2,3)4/h10H,8-9,11-13H2,1-7H3
InChIKeyZQZAAHCAYDALCI-UHFFFAOYSA-N
XLogP4.52
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.46
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5,6-Ditert-butyl-1-methyl-2,7-dihydro-1,4-diazepine
CID 23402552
5,6-Ditert-butyl-1-propyl-2,7-dihydro-1,4-diazepine
CID 23552376
4,5-ditert-butyl-3-isocyano-1-propan-2-yl-3H-pyrrol-1-ium
CID 162423610
butane;ethane;N-(1-ethyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)ethanimine
CID 170635801

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5,6-ditert-butyl-2,7-dihydro-1,4-diazepine?
The IUPAC name of 1-butyl-5,6-ditert-butyl-2,7-dihydro-1,4-diazepine (CID 20871995) is 1-butyl-5,6-ditert-butyl-2,7-dihydro-1,4-diazepine.
What is the SMILES notation for 1-butyl-5,6-ditert-butyl-2,7-dihydro-1,4-diazepine?
The canonical SMILES for 1-butyl-5,6-ditert-butyl-2,7-dihydro-1,4-diazepine is CCCCN1CC=NC(C(C)(C)C)=C(C(C)(C)C)C1.
What is the InChIKey of 1-butyl-5,6-ditert-butyl-2,7-dihydro-1,4-diazepine?
The InChIKey is ZQZAAHCAYDALCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2/c1-8-9-11-19-12-10-18-15(17(5,6)7)14(13-19)16(2,3)4/h10H,8-9,11-13H2,1-7H3.
What are the key properties of 1-butyl-5,6-ditert-butyl-2,7-dihydro-1,4-diazepine?
1-butyl-5,6-ditert-butyl-2,7-dihydro-1,4-diazepine has a molecular weight of 264.46 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5,6-ditert-butyl-2,7-dihydro-1,4-diazepine is sourced from PubChem (CID 20871995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).