1,5-ditert-butyl-3,4,6,7-tetraethyl-1,3-diazepane

C21H44N2 — CID 155223979

IUPAC1,5-ditert-butyl-3,4,6,7-tetraethyl-1,3-diazepane
SMILESCCC1C(CC)N(C(C)(C)C)CN(CC)C(CC)C1C(C)(C)C
InChIInChI=1S/C21H44N2/c1-11-16-17(12-2)23(21(8,9)10)15-22(14-4)18(13-3)19(16)20(5,6)7/h16-19H,11-15H2,1-10H3
InChIKeyDEWWQRAADIAOBQ-UHFFFAOYSA-N
MW324.60 g/mol
LogP5.63
Rot. Bonds4

About 1,5-ditert-butyl-3,4,6,7-tetraethyl-1,3-diazepane

1,5-ditert-butyl-3,4,6,7-tetraethyl-1,3-diazepane (PubChem CID 155223979) has the molecular formula C21H44N2 and a molecular weight of 324.60 g/mol. Its IUPAC name is 1,5-ditert-butyl-3,4,6,7-tetraethyl-1,3-diazepane.

Molecular Properties

Compound Name1,5-ditert-butyl-3,4,6,7-tetraethyl-1,3-diazepane
PubChem CID155223979
Molecular FormulaC21H44N2
Molecular Weight324.60 g/mol
Exact Mass324.35
IUPAC Name1,5-ditert-butyl-3,4,6,7-tetraethyl-1,3-diazepane
SMILESCCC1C(CC)N(C(C)(C)C)CN(CC)C(CC)C1C(C)(C)C
InChIInChI=1S/C21H44N2/c1-11-16-17(12-2)23(21(8,9)10)15-22(14-4)18(13-3)19(16)20(5,6)7/h16-19H,11-15H2,1-10H3
InChIKeyDEWWQRAADIAOBQ-UHFFFAOYSA-N
XLogP5.63
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.60
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,5-ditert-butyl-3,4,6,7-tetraethyl-1,3-diazepane?
The IUPAC name of 1,5-ditert-butyl-3,4,6,7-tetraethyl-1,3-diazepane (CID 155223979) is 1,5-ditert-butyl-3,4,6,7-tetraethyl-1,3-diazepane.
What is the SMILES notation for 1,5-ditert-butyl-3,4,6,7-tetraethyl-1,3-diazepane?
The canonical SMILES for 1,5-ditert-butyl-3,4,6,7-tetraethyl-1,3-diazepane is CCC1C(CC)N(C(C)(C)C)CN(CC)C(CC)C1C(C)(C)C.
What is the InChIKey of 1,5-ditert-butyl-3,4,6,7-tetraethyl-1,3-diazepane?
The InChIKey is DEWWQRAADIAOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N2/c1-11-16-17(12-2)23(21(8,9)10)15-22(14-4)18(13-3)19(16)20(5,6)7/h16-19H,11-15H2,1-10H3.
What are the key properties of 1,5-ditert-butyl-3,4,6,7-tetraethyl-1,3-diazepane?
1,5-ditert-butyl-3,4,6,7-tetraethyl-1,3-diazepane has a molecular weight of 324.60 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-ditert-butyl-3,4,6,7-tetraethyl-1,3-diazepane is sourced from PubChem (CID 155223979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).