5,6-ditert-butyl-3-propyl-1,3-diazepane-2,4-dione

C16H30N2O2 — CID 59996964

IUPAC5,6-ditert-butyl-3-propyl-1,3-diazepane-2,4-dione
SMILESCCCN1C(=O)NCC(C(C)(C)C)C(C(C)(C)C)C1=O
InChIInChI=1S/C16H30N2O2/c1-8-9-18-13(19)12(16(5,6)7)11(15(2,3)4)10-17-14(18)20/h11-12H,8-10H2,1-7H3,(H,17,20)
InChIKeyFHRMKTLYEYAMDJ-UHFFFAOYSA-N
MW282.43 g/mol
LogP3.27
Rot. Bonds2

About 5,6-ditert-butyl-3-propyl-1,3-diazepane-2,4-dione

5,6-ditert-butyl-3-propyl-1,3-diazepane-2,4-dione (PubChem CID 59996964) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 5,6-ditert-butyl-3-propyl-1,3-diazepane-2,4-dione.

Molecular Properties

Compound Name5,6-ditert-butyl-3-propyl-1,3-diazepane-2,4-dione
PubChem CID59996964
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name5,6-ditert-butyl-3-propyl-1,3-diazepane-2,4-dione
SMILESCCCN1C(=O)NCC(C(C)(C)C)C(C(C)(C)C)C1=O
InChIInChI=1S/C16H30N2O2/c1-8-9-18-13(19)12(16(5,6)7)11(15(2,3)4)10-17-14(18)20/h11-12H,8-10H2,1-7H3,(H,17,20)
InChIKeyFHRMKTLYEYAMDJ-UHFFFAOYSA-N
XLogP3.27
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butyl-3-propyl-1,3-diazepane-2,4-dione?
The IUPAC name of 5,6-ditert-butyl-3-propyl-1,3-diazepane-2,4-dione (CID 59996964) is 5,6-ditert-butyl-3-propyl-1,3-diazepane-2,4-dione.
What is the SMILES notation for 5,6-ditert-butyl-3-propyl-1,3-diazepane-2,4-dione?
The canonical SMILES for 5,6-ditert-butyl-3-propyl-1,3-diazepane-2,4-dione is CCCN1C(=O)NCC(C(C)(C)C)C(C(C)(C)C)C1=O.
What is the InChIKey of 5,6-ditert-butyl-3-propyl-1,3-diazepane-2,4-dione?
The InChIKey is FHRMKTLYEYAMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-8-9-18-13(19)12(16(5,6)7)11(15(2,3)4)10-17-14(18)20/h11-12H,8-10H2,1-7H3,(H,17,20).
What are the key properties of 5,6-ditert-butyl-3-propyl-1,3-diazepane-2,4-dione?
5,6-ditert-butyl-3-propyl-1,3-diazepane-2,4-dione has a molecular weight of 282.43 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butyl-3-propyl-1,3-diazepane-2,4-dione is sourced from PubChem (CID 59996964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).