4-butyl-6,7-ditert-butyl-1-methyl-2H-1,4-diazepine-3,5-dione

C18H32N2O2 — CID 20871993

IUPAC4-butyl-6,7-ditert-butyl-1-methyl-2H-1,4-diazepine-3,5-dione
SMILESCCCCN1C(=O)CN(C)C(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C18H32N2O2/c1-9-10-11-20-13(21)12-19(8)15(18(5,6)7)14(16(20)22)17(2,3)4/h9-12H2,1-8H3
InChIKeyXIFRDEGHOIGQJX-UHFFFAOYSA-N
MW308.47 g/mol
LogP3.43
Rot. Bonds3

About 4-butyl-6,7-ditert-butyl-1-methyl-2H-1,4-diazepine-3,5-dione

4-butyl-6,7-ditert-butyl-1-methyl-2H-1,4-diazepine-3,5-dione (PubChem CID 20871993) has the molecular formula C18H32N2O2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 4-butyl-6,7-ditert-butyl-1-methyl-2H-1,4-diazepine-3,5-dione.

Molecular Properties

Compound Name4-butyl-6,7-ditert-butyl-1-methyl-2H-1,4-diazepine-3,5-dione
PubChem CID20871993
Molecular FormulaC18H32N2O2
Molecular Weight308.47 g/mol
Exact Mass308.25
IUPAC Name4-butyl-6,7-ditert-butyl-1-methyl-2H-1,4-diazepine-3,5-dione
SMILESCCCCN1C(=O)CN(C)C(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C18H32N2O2/c1-9-10-11-20-13(21)12-19(8)15(18(5,6)7)14(16(20)22)17(2,3)4/h9-12H2,1-8H3
InChIKeyXIFRDEGHOIGQJX-UHFFFAOYSA-N
XLogP3.43
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-butyl-6,7-ditert-butyl-1-methyl-2H-1,4-diazepine-3,5-dione with MolForge

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Launch Full Analysis

Related Compounds

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ethane;3-ethyl-1-methylimidazolidine-2,4-dione
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Frequently Asked Questions

What is the IUPAC name of 4-butyl-6,7-ditert-butyl-1-methyl-2H-1,4-diazepine-3,5-dione?
The IUPAC name of 4-butyl-6,7-ditert-butyl-1-methyl-2H-1,4-diazepine-3,5-dione (CID 20871993) is 4-butyl-6,7-ditert-butyl-1-methyl-2H-1,4-diazepine-3,5-dione.
What is the SMILES notation for 4-butyl-6,7-ditert-butyl-1-methyl-2H-1,4-diazepine-3,5-dione?
The canonical SMILES for 4-butyl-6,7-ditert-butyl-1-methyl-2H-1,4-diazepine-3,5-dione is CCCCN1C(=O)CN(C)C(C(C)(C)C)=C(C(C)(C)C)C1=O.
What is the InChIKey of 4-butyl-6,7-ditert-butyl-1-methyl-2H-1,4-diazepine-3,5-dione?
The InChIKey is XIFRDEGHOIGQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O2/c1-9-10-11-20-13(21)12-19(8)15(18(5,6)7)14(16(20)22)17(2,3)4/h9-12H2,1-8H3.
What are the key properties of 4-butyl-6,7-ditert-butyl-1-methyl-2H-1,4-diazepine-3,5-dione?
4-butyl-6,7-ditert-butyl-1-methyl-2H-1,4-diazepine-3,5-dione has a molecular weight of 308.47 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-6,7-ditert-butyl-1-methyl-2H-1,4-diazepine-3,5-dione is sourced from PubChem (CID 20871993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).