5-(3,3-dimethylpentyl)-1-ethyl-2,4-dihydroazepine-3,7-dione

C15H25NO2 — CID 123306509

IUPAC5-(3,3-dimethylpentyl)-1-ethyl-2,4-dihydroazepine-3,7-dione
SMILESCCN1CC(=O)CC(CCC(C)(C)CC)=CC1=O
InChIInChI=1S/C15H25NO2/c1-5-15(3,4)8-7-12-9-13(17)11-16(6-2)14(18)10-12/h10H,5-9,11H2,1-4H3
InChIKeyACNXXLOLDDCIFF-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.95
Rot. Bonds5

About 5-(3,3-dimethylpentyl)-1-ethyl-2,4-dihydroazepine-3,7-dione

5-(3,3-dimethylpentyl)-1-ethyl-2,4-dihydroazepine-3,7-dione (PubChem CID 123306509) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 5-(3,3-dimethylpentyl)-1-ethyl-2,4-dihydroazepine-3,7-dione.

Molecular Properties

Compound Name5-(3,3-dimethylpentyl)-1-ethyl-2,4-dihydroazepine-3,7-dione
PubChem CID123306509
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name5-(3,3-dimethylpentyl)-1-ethyl-2,4-dihydroazepine-3,7-dione
SMILESCCN1CC(=O)CC(CCC(C)(C)CC)=CC1=O
InChIInChI=1S/C15H25NO2/c1-5-15(3,4)8-7-12-9-13(17)11-16(6-2)14(18)10-12/h10H,5-9,11H2,1-4H3
InChIKeyACNXXLOLDDCIFF-UHFFFAOYSA-N
XLogP2.95
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

hexahydro-1-methyl-3-(3-oxo-1-cyclohexen-1-yl)-2H-azepin-2-one
CID 11970583
3-ethylhexahydro-1-methyl-3-(3-oxo-1-cyclohexen-1-yl)-2H-azepin-2-one
CID 11970585
1-Methyl-3-(3-oxocyclohex-1-enyl)azepan-2-one
CID 86316241
6-butyl-3,4-ditert-butyl-1-methyl-2H-azepine-5,7-dione
CID 20872075
3,4-ditert-butyl-1-methyl-6-propyl-2H-azepine-5,7-dione
CID 23552342
1-Ethyl-3-(2,2,4-trimethylpentyl)pyrrole-2,5-dione
CID 90735455
2-(Dimethylamino)-1-(4,4-dimethylcyclohexen-1-yl)ethanone
CID 91803980
2,5,16-Trimethyl-5-azatricyclo[9.7.0.02,8]octadec-7-ene-6,15-dione
CID 123298923
N-methyl-N-[[5-(4-methyl-5-oxohept-6-enyl)cyclohepten-1-yl]methyl]prop-2-enamide
CID 132159707
N,2-dimethyl-N-[(5R,10E)-5,9,13-trimethyl-4-(3-methyl-2-oxobut-3-enyl)-12-oxotetradeca-10,13-dienyl]prop-2-enamide
CID 142235962
N,N-diethyl-3,3,5-trimethyl-6-oxocyclohexene-1-carboxamide
CID 153787554
(E)-N-[4-(cyclobuten-1-yl)-3,3-dimethyl-4-oxobutyl]-N,5,5-trimethyl-4-oxohex-2-enamide
CID 167253175

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylpentyl)-1-ethyl-2,4-dihydroazepine-3,7-dione?
The IUPAC name of 5-(3,3-dimethylpentyl)-1-ethyl-2,4-dihydroazepine-3,7-dione (CID 123306509) is 5-(3,3-dimethylpentyl)-1-ethyl-2,4-dihydroazepine-3,7-dione.
What is the SMILES notation for 5-(3,3-dimethylpentyl)-1-ethyl-2,4-dihydroazepine-3,7-dione?
The canonical SMILES for 5-(3,3-dimethylpentyl)-1-ethyl-2,4-dihydroazepine-3,7-dione is CCN1CC(=O)CC(CCC(C)(C)CC)=CC1=O.
What is the InChIKey of 5-(3,3-dimethylpentyl)-1-ethyl-2,4-dihydroazepine-3,7-dione?
The InChIKey is ACNXXLOLDDCIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-5-15(3,4)8-7-12-9-13(17)11-16(6-2)14(18)10-12/h10H,5-9,11H2,1-4H3.
What are the key properties of 5-(3,3-dimethylpentyl)-1-ethyl-2,4-dihydroazepine-3,7-dione?
5-(3,3-dimethylpentyl)-1-ethyl-2,4-dihydroazepine-3,7-dione has a molecular weight of 251.37 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylpentyl)-1-ethyl-2,4-dihydroazepine-3,7-dione is sourced from PubChem (CID 123306509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).