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

C18H31NO2 — CID 23552342

IUPAC3,4-ditert-butyl-1-methyl-6-propyl-2H-azepine-5,7-dione
SMILESCCCC1C(=O)C(C(C)(C)C)=C(C(C)(C)C)CN(C)C1=O
InChIInChI=1S/C18H31NO2/c1-9-10-12-15(20)14(18(5,6)7)13(17(2,3)4)11-19(8)16(12)21/h12H,9-11H2,1-8H3
InChIKeyIXMLDCTVYWNPDJ-UHFFFAOYSA-N
MW293.45 g/mol
LogP3.83
Rot. Bonds2

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

3,4-ditert-butyl-1-methyl-6-propyl-2H-azepine-5,7-dione (PubChem CID 23552342) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 3,4-ditert-butyl-1-methyl-6-propyl-2H-azepine-5,7-dione.

Molecular Properties

Compound Name3,4-ditert-butyl-1-methyl-6-propyl-2H-azepine-5,7-dione
PubChem CID23552342
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name3,4-ditert-butyl-1-methyl-6-propyl-2H-azepine-5,7-dione
SMILESCCCC1C(=O)C(C(C)(C)C)=C(C(C)(C)C)CN(C)C1=O
InChIInChI=1S/C18H31NO2/c1-9-10-12-15(20)14(18(5,6)7)13(17(2,3)4)11-19(8)16(12)21/h12H,9-11H2,1-8H3
InChIKeyIXMLDCTVYWNPDJ-UHFFFAOYSA-N
XLogP3.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.83
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,N-Diethyl-2-oxo-4,6,6-trimethyl-3-cyclohexene-1-carboxamide
CID 4385765
6-butyl-3,4-ditert-butyl-1-methyl-5,6-dihydro-2H-azepin-7-one
CID 20872073
6-butyl-3,4-ditert-butyl-1-methyl-2H-azepine-5,7-dione
CID 20872075
3-Butyl-5,6-ditert-butyl-1-methylpyridine-2,4-dione
CID 23402591
3,4-ditert-butyl-1-methyl-6-propyl-5,6-dihydro-2H-azepin-7-one
CID 23552340
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
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 3,4-ditert-butyl-1-methyl-6-propyl-2H-azepine-5,7-dione?
The IUPAC name of 3,4-ditert-butyl-1-methyl-6-propyl-2H-azepine-5,7-dione (CID 23552342) is 3,4-ditert-butyl-1-methyl-6-propyl-2H-azepine-5,7-dione.
What is the SMILES notation for 3,4-ditert-butyl-1-methyl-6-propyl-2H-azepine-5,7-dione?
The canonical SMILES for 3,4-ditert-butyl-1-methyl-6-propyl-2H-azepine-5,7-dione is CCCC1C(=O)C(C(C)(C)C)=C(C(C)(C)C)CN(C)C1=O.
What is the InChIKey of 3,4-ditert-butyl-1-methyl-6-propyl-2H-azepine-5,7-dione?
The InChIKey is IXMLDCTVYWNPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-9-10-12-15(20)14(18(5,6)7)13(17(2,3)4)11-19(8)16(12)21/h12H,9-11H2,1-8H3.
What are the key properties of 3,4-ditert-butyl-1-methyl-6-propyl-2H-azepine-5,7-dione?
3,4-ditert-butyl-1-methyl-6-propyl-2H-azepine-5,7-dione has a molecular weight of 293.45 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyl-1-methyl-6-propyl-2H-azepine-5,7-dione is sourced from PubChem (CID 23552342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).