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

C18H31NO2 — CID 23552346

IUPAC6,7-ditert-butyl-1-methyl-4-propyl-3,4-dihydroazepine-2,5-dione
SMILESCCCC1CC(=O)N(C)C(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C18H31NO2/c1-9-10-12-11-13(20)19(8)16(18(5,6)7)14(15(12)21)17(2,3)4/h12H,9-11H2,1-8H3
InChIKeyZZVFWYCERHLVTP-UHFFFAOYSA-N
MW293.45 g/mol
LogP4.18
Rot. Bonds2

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

6,7-ditert-butyl-1-methyl-4-propyl-3,4-dihydroazepine-2,5-dione (PubChem CID 23552346) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 6,7-ditert-butyl-1-methyl-4-propyl-3,4-dihydroazepine-2,5-dione.

Molecular Properties

Compound Name6,7-ditert-butyl-1-methyl-4-propyl-3,4-dihydroazepine-2,5-dione
PubChem CID23552346
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name6,7-ditert-butyl-1-methyl-4-propyl-3,4-dihydroazepine-2,5-dione
SMILESCCCC1CC(=O)N(C)C(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C18H31NO2/c1-9-10-12-11-13(20)19(8)16(18(5,6)7)14(15(12)21)17(2,3)4/h12H,9-11H2,1-8H3
InChIKeyZZVFWYCERHLVTP-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6,7-ditert-butyl-1-methyl-4-propyl-3,4-dihydroazepine-2,5-dione with MolForge

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Related Compounds

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
4-Butyl-6,7-ditert-butyl-1-methyl-3,4-dihydroazepine-2,5-dione
CID 23402607
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
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
6,7-ditert-butyl-1,4-dimethyl-2H-azepine-3,5-dione
CID 60120689
CID 144882839
CID 144882839
2-[(E)-4-methyl-5-oxohex-3-en-3-yl]-2-azaspiro[4.5]decan-1-one
CID 144882861

Frequently Asked Questions

What is the IUPAC name of 6,7-ditert-butyl-1-methyl-4-propyl-3,4-dihydroazepine-2,5-dione?
The IUPAC name of 6,7-ditert-butyl-1-methyl-4-propyl-3,4-dihydroazepine-2,5-dione (CID 23552346) is 6,7-ditert-butyl-1-methyl-4-propyl-3,4-dihydroazepine-2,5-dione.
What is the SMILES notation for 6,7-ditert-butyl-1-methyl-4-propyl-3,4-dihydroazepine-2,5-dione?
The canonical SMILES for 6,7-ditert-butyl-1-methyl-4-propyl-3,4-dihydroazepine-2,5-dione is CCCC1CC(=O)N(C)C(C(C)(C)C)=C(C(C)(C)C)C1=O.
What is the InChIKey of 6,7-ditert-butyl-1-methyl-4-propyl-3,4-dihydroazepine-2,5-dione?
The InChIKey is ZZVFWYCERHLVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-9-10-12-11-13(20)19(8)16(18(5,6)7)14(15(12)21)17(2,3)4/h12H,9-11H2,1-8H3.
What are the key properties of 6,7-ditert-butyl-1-methyl-4-propyl-3,4-dihydroazepine-2,5-dione?
6,7-ditert-butyl-1-methyl-4-propyl-3,4-dihydroazepine-2,5-dione has a molecular weight of 293.45 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-ditert-butyl-1-methyl-4-propyl-3,4-dihydroazepine-2,5-dione is sourced from PubChem (CID 23552346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).