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

C19H33NO2 — CID 20872075

IUPAC6-butyl-3,4-ditert-butyl-1-methyl-2H-azepine-5,7-dione
SMILESCCCCC1C(=O)C(C(C)(C)C)=C(C(C)(C)C)CN(C)C1=O
InChIInChI=1S/C19H33NO2/c1-9-10-11-13-16(21)15(19(5,6)7)14(18(2,3)4)12-20(8)17(13)22/h13H,9-12H2,1-8H3
InChIKeyCIHCEDXBXODUKP-UHFFFAOYSA-N
MW307.48 g/mol
LogP4.22
Rot. Bonds3

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

6-butyl-3,4-ditert-butyl-1-methyl-2H-azepine-5,7-dione (PubChem CID 20872075) has the molecular formula C19H33NO2 and a molecular weight of 307.48 g/mol. Its IUPAC name is 6-butyl-3,4-ditert-butyl-1-methyl-2H-azepine-5,7-dione.

Molecular Properties

Compound Name6-butyl-3,4-ditert-butyl-1-methyl-2H-azepine-5,7-dione
PubChem CID20872075
Molecular FormulaC19H33NO2
Molecular Weight307.48 g/mol
Exact Mass307.25
IUPAC Name6-butyl-3,4-ditert-butyl-1-methyl-2H-azepine-5,7-dione
SMILESCCCCC1C(=O)C(C(C)(C)C)=C(C(C)(C)C)CN(C)C1=O
InChIInChI=1S/C19H33NO2/c1-9-10-11-13-16(21)15(19(5,6)7)14(18(2,3)4)12-20(8)17(13)22/h13H,9-12H2,1-8H3
InChIKeyCIHCEDXBXODUKP-UHFFFAOYSA-N
XLogP4.22
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 ≤ 54.22
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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Related Compounds

N-butyl-N-[(1R,2R,4E,8E)-2,6,6,9-tetramethyl-3-oxocycloundeca-4,8-dien-1-yl]acetamide
CID 46934068
6-butyl-3,4-ditert-butyl-1-methyl-5,6-dihydro-2H-azepin-7-one
CID 20872073
3-Butyl-5,6-ditert-butyl-1-methylpyridine-2,4-dione
CID 23402591
4-Butyl-6,7-ditert-butyl-1-methyl-3,4-dihydroazepine-2,5-dione
CID 23402607
3,4-ditert-butyl-1-methyl-6-propyl-5,6-dihydro-2H-azepin-7-one
CID 23552340
3,4-ditert-butyl-1-methyl-6-propyl-2H-azepine-5,7-dione
CID 23552342
5,6-Ditert-butyl-1-methyl-3-propylpyridine-2,4-dione
CID 23552343
3,4-ditert-butyl-1,6-dimethyl-2H-azepine-5,7-dione
CID 23592069
3-tert-butyl-1,6-dimethyl-4-propan-2-yl-2H-azepine-5,7-dione
CID 58414437
5-(3,3-Dimethylpentyl)-1-ethyl-2,4-dihydroazepine-3,7-dione
CID 123306509
N,N-diethyl-3,3,5-trimethyl-6-oxocyclohexene-1-carboxamide
CID 153787554
3,4-Ditert-butyl-1-(7,7-dimethyl-6-oxooctyl)pyrrole-2,5-dione
CID 159463761

Frequently Asked Questions

What is the IUPAC name of 6-butyl-3,4-ditert-butyl-1-methyl-2H-azepine-5,7-dione?
The IUPAC name of 6-butyl-3,4-ditert-butyl-1-methyl-2H-azepine-5,7-dione (CID 20872075) is 6-butyl-3,4-ditert-butyl-1-methyl-2H-azepine-5,7-dione.
What is the SMILES notation for 6-butyl-3,4-ditert-butyl-1-methyl-2H-azepine-5,7-dione?
The canonical SMILES for 6-butyl-3,4-ditert-butyl-1-methyl-2H-azepine-5,7-dione is CCCCC1C(=O)C(C(C)(C)C)=C(C(C)(C)C)CN(C)C1=O.
What is the InChIKey of 6-butyl-3,4-ditert-butyl-1-methyl-2H-azepine-5,7-dione?
The InChIKey is CIHCEDXBXODUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO2/c1-9-10-11-13-16(21)15(19(5,6)7)14(18(2,3)4)12-20(8)17(13)22/h13H,9-12H2,1-8H3.
What are the key properties of 6-butyl-3,4-ditert-butyl-1-methyl-2H-azepine-5,7-dione?
6-butyl-3,4-ditert-butyl-1-methyl-2H-azepine-5,7-dione has a molecular weight of 307.48 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3,4-ditert-butyl-1-methyl-2H-azepine-5,7-dione is sourced from PubChem (CID 20872075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).