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

C19H33NO2 — CID 23402607

IUPAC4-butyl-6,7-ditert-butyl-1-methyl-3,4-dihydroazepine-2,5-dione
SMILESCCCCC1CC(=O)N(C)C(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C19H33NO2/c1-9-10-11-13-12-14(21)20(8)17(19(5,6)7)15(16(13)22)18(2,3)4/h13H,9-12H2,1-8H3
InChIKeyUPMAVTMMZIZETQ-UHFFFAOYSA-N
MW307.48 g/mol
LogP4.57
Rot. Bonds3

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

4-butyl-6,7-ditert-butyl-1-methyl-3,4-dihydroazepine-2,5-dione (PubChem CID 23402607) has the molecular formula C19H33NO2 and a molecular weight of 307.48 g/mol. Its IUPAC name is 4-butyl-6,7-ditert-butyl-1-methyl-3,4-dihydroazepine-2,5-dione.

Molecular Properties

Compound Name4-butyl-6,7-ditert-butyl-1-methyl-3,4-dihydroazepine-2,5-dione
PubChem CID23402607
Molecular FormulaC19H33NO2
Molecular Weight307.48 g/mol
Exact Mass307.25
IUPAC Name4-butyl-6,7-ditert-butyl-1-methyl-3,4-dihydroazepine-2,5-dione
SMILESCCCCC1CC(=O)N(C)C(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C19H33NO2/c1-9-10-11-13-12-14(21)20(8)17(19(5,6)7)15(16(13)22)18(2,3)4/h13H,9-12H2,1-8H3
InChIKeyUPMAVTMMZIZETQ-UHFFFAOYSA-N
XLogP4.57
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-butyl-3,4-ditert-butyl-1-methyl-2H-azepine-5,7-dione
CID 20872075
4-butyl-6,7-ditert-butyl-1-methyl-4,5-dihydro-3H-azepin-2-one
CID 20872140
3-Butyl-5,6-ditert-butyl-1-methylpyridine-2,4-dione
CID 23402591
5,6-Ditert-butyl-1-methyl-3-propylpyridine-2,4-dione
CID 23552343
6,7-Ditert-butyl-1-methyl-4-propyl-3,4-dihydroazepine-2,5-dione
CID 23552346
6,7-ditert-butyl-1-methyl-4-propyl-4,5-dihydro-3H-azepin-2-one
CID 23552349
6,7-Ditert-butyl-1,4-dimethyl-3,4-dihydroazepine-2,5-dione
CID 23592074
6,7-ditert-butyl-1,4-dimethyl-4,5-dihydro-3H-azepin-2-one
CID 23592077
7-Tert-butyl-1,4-dimethyl-6-propan-2-yl-3,4-dihydroazepine-2,5-dione
CID 58414432
CID 144882839
CID 144882839
2-[(E)-4-methyl-5-oxohex-3-en-3-yl]-2-azaspiro[4.5]decan-1-one
CID 144882861
CID 144882904
CID 144882904

Frequently Asked Questions

What is the IUPAC name of 4-butyl-6,7-ditert-butyl-1-methyl-3,4-dihydroazepine-2,5-dione?
The IUPAC name of 4-butyl-6,7-ditert-butyl-1-methyl-3,4-dihydroazepine-2,5-dione (CID 23402607) is 4-butyl-6,7-ditert-butyl-1-methyl-3,4-dihydroazepine-2,5-dione.
What is the SMILES notation for 4-butyl-6,7-ditert-butyl-1-methyl-3,4-dihydroazepine-2,5-dione?
The canonical SMILES for 4-butyl-6,7-ditert-butyl-1-methyl-3,4-dihydroazepine-2,5-dione is CCCCC1CC(=O)N(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-3,4-dihydroazepine-2,5-dione?
The InChIKey is UPMAVTMMZIZETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO2/c1-9-10-11-13-12-14(21)20(8)17(19(5,6)7)15(16(13)22)18(2,3)4/h13H,9-12H2,1-8H3.
What are the key properties of 4-butyl-6,7-ditert-butyl-1-methyl-3,4-dihydroazepine-2,5-dione?
4-butyl-6,7-ditert-butyl-1-methyl-3,4-dihydroazepine-2,5-dione has a molecular weight of 307.48 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-6,7-ditert-butyl-1-methyl-3,4-dihydroazepine-2,5-dione is sourced from PubChem (CID 23402607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).