3,5-ditert-butyl-1-methyl-1,5-benzodiazepine-2,4-dione

C18H26N2O2 — CID 23555173

IUPAC3,5-ditert-butyl-1-methyl-1,5-benzodiazepine-2,4-dione
SMILESCN1C(=O)C(C(C)(C)C)C(=O)N(C(C)(C)C)c2ccccc21
InChIInChI=1S/C18H26N2O2/c1-17(2,3)14-15(21)19(7)12-10-8-9-11-13(12)20(16(14)22)18(4,5)6/h8-11,14H,1-7H3
InChIKeyOHILRWLPGRSLLX-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.46
Rot. Bonds

About 3,5-ditert-butyl-1-methyl-1,5-benzodiazepine-2,4-dione

3,5-ditert-butyl-1-methyl-1,5-benzodiazepine-2,4-dione (PubChem CID 23555173) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 3,5-ditert-butyl-1-methyl-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name3,5-ditert-butyl-1-methyl-1,5-benzodiazepine-2,4-dione
PubChem CID23555173
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name3,5-ditert-butyl-1-methyl-1,5-benzodiazepine-2,4-dione
SMILESCN1C(=O)C(C(C)(C)C)C(=O)N(C(C)(C)C)c2ccccc21
InChIInChI=1S/C18H26N2O2/c1-17(2,3)14-15(21)19(7)12-10-8-9-11-13(12)20(16(14)22)18(4,5)6/h8-11,14H,1-7H3
InChIKeyOHILRWLPGRSLLX-UHFFFAOYSA-N
XLogP3.46
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-1-methyl-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 3,5-ditert-butyl-1-methyl-1,5-benzodiazepine-2,4-dione (CID 23555173) is 3,5-ditert-butyl-1-methyl-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 3,5-ditert-butyl-1-methyl-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 3,5-ditert-butyl-1-methyl-1,5-benzodiazepine-2,4-dione is CN1C(=O)C(C(C)(C)C)C(=O)N(C(C)(C)C)c2ccccc21.
What is the InChIKey of 3,5-ditert-butyl-1-methyl-1,5-benzodiazepine-2,4-dione?
The InChIKey is OHILRWLPGRSLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-17(2,3)14-15(21)19(7)12-10-8-9-11-13(12)20(16(14)22)18(4,5)6/h8-11,14H,1-7H3.
What are the key properties of 3,5-ditert-butyl-1-methyl-1,5-benzodiazepine-2,4-dione?
3,5-ditert-butyl-1-methyl-1,5-benzodiazepine-2,4-dione has a molecular weight of 302.42 g/mol, XLogP of 3.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-1-methyl-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 23555173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).