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

C18H32N2O2 — CID 20872074

IUPAC1-butyl-5,6-ditert-butyl-3-methyl-4H-1,3-diazepine-2,7-dione
SMILESCCCCN1C(=O)C(C(C)(C)C)=C(C(C)(C)C)CN(C)C1=O
InChIInChI=1S/C18H32N2O2/c1-9-10-11-20-15(21)14(18(5,6)7)13(17(2,3)4)12-19(8)16(20)22/h9-12H2,1-8H3
InChIKeyHFEBANSNSINAHN-UHFFFAOYSA-N
MW308.47 g/mol
LogP4.07
Rot. Bonds3

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

1-butyl-5,6-ditert-butyl-3-methyl-4H-1,3-diazepine-2,7-dione (PubChem CID 20872074) has the molecular formula C18H32N2O2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 1-butyl-5,6-ditert-butyl-3-methyl-4H-1,3-diazepine-2,7-dione.

Molecular Properties

Compound Name1-butyl-5,6-ditert-butyl-3-methyl-4H-1,3-diazepine-2,7-dione
PubChem CID20872074
Molecular FormulaC18H32N2O2
Molecular Weight308.47 g/mol
Exact Mass308.25
IUPAC Name1-butyl-5,6-ditert-butyl-3-methyl-4H-1,3-diazepine-2,7-dione
SMILESCCCCN1C(=O)C(C(C)(C)C)=C(C(C)(C)C)CN(C)C1=O
InChIInChI=1S/C18H32N2O2/c1-9-10-11-20-15(21)14(18(5,6)7)13(17(2,3)4)12-19(8)16(20)22/h9-12H2,1-8H3
InChIKeyHFEBANSNSINAHN-UHFFFAOYSA-N
XLogP4.07
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5,6-ditert-butyl-3-methyl-4H-1,3-diazepine-2,7-dione?
The IUPAC name of 1-butyl-5,6-ditert-butyl-3-methyl-4H-1,3-diazepine-2,7-dione (CID 20872074) is 1-butyl-5,6-ditert-butyl-3-methyl-4H-1,3-diazepine-2,7-dione.
What is the SMILES notation for 1-butyl-5,6-ditert-butyl-3-methyl-4H-1,3-diazepine-2,7-dione?
The canonical SMILES for 1-butyl-5,6-ditert-butyl-3-methyl-4H-1,3-diazepine-2,7-dione is CCCCN1C(=O)C(C(C)(C)C)=C(C(C)(C)C)CN(C)C1=O.
What is the InChIKey of 1-butyl-5,6-ditert-butyl-3-methyl-4H-1,3-diazepine-2,7-dione?
The InChIKey is HFEBANSNSINAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O2/c1-9-10-11-20-15(21)14(18(5,6)7)13(17(2,3)4)12-19(8)16(20)22/h9-12H2,1-8H3.
What are the key properties of 1-butyl-5,6-ditert-butyl-3-methyl-4H-1,3-diazepine-2,7-dione?
1-butyl-5,6-ditert-butyl-3-methyl-4H-1,3-diazepine-2,7-dione has a molecular weight of 308.47 g/mol, XLogP of 4.07, 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-3-methyl-4H-1,3-diazepine-2,7-dione is sourced from PubChem (CID 20872074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).