7-tert-butyl-1,4-dimethyl-6-propan-2-yl-3,4-dihydroazepine-2,5-dione

C15H25NO2 — CID 58414432

IUPAC7-tert-butyl-1,4-dimethyl-6-propan-2-yl-3,4-dihydroazepine-2,5-dione
SMILESCC(C)C1=C(C(C)(C)C)N(C)C(=O)CC(C)C1=O
InChIInChI=1S/C15H25NO2/c1-9(2)12-13(18)10(3)8-11(17)16(7)14(12)15(4,5)6/h9-10H,8H2,1-7H3
InChIKeyYWNSRWIRGJOZGM-UHFFFAOYSA-N
MW251.37 g/mol
LogP3.01
Rot. Bonds1

About 7-tert-butyl-1,4-dimethyl-6-propan-2-yl-3,4-dihydroazepine-2,5-dione

7-tert-butyl-1,4-dimethyl-6-propan-2-yl-3,4-dihydroazepine-2,5-dione (PubChem CID 58414432) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 7-tert-butyl-1,4-dimethyl-6-propan-2-yl-3,4-dihydroazepine-2,5-dione.

Molecular Properties

Compound Name7-tert-butyl-1,4-dimethyl-6-propan-2-yl-3,4-dihydroazepine-2,5-dione
PubChem CID58414432
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name7-tert-butyl-1,4-dimethyl-6-propan-2-yl-3,4-dihydroazepine-2,5-dione
SMILESCC(C)C1=C(C(C)(C)C)N(C)C(=O)CC(C)C1=O
InChIInChI=1S/C15H25NO2/c1-9(2)12-13(18)10(3)8-11(17)16(7)14(12)15(4,5)6/h9-10H,8H2,1-7H3
InChIKeyYWNSRWIRGJOZGM-UHFFFAOYSA-N
XLogP3.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

CID 23402591
CID 23402591
CID 23402607
CID 23402607
CID 23552343
CID 23552343
CID 23552346
CID 23552346
CID 23592074
CID 23592074
CID 23592077
CID 23592077
CID 60111843
CID 60111843
CID 144882904
CID 144882904
CID 12332075
CID 12332075
CID 20773209
CID 20773209

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1,4-dimethyl-6-propan-2-yl-3,4-dihydroazepine-2,5-dione?
The IUPAC name of 7-tert-butyl-1,4-dimethyl-6-propan-2-yl-3,4-dihydroazepine-2,5-dione (CID 58414432) is 7-tert-butyl-1,4-dimethyl-6-propan-2-yl-3,4-dihydroazepine-2,5-dione.
What is the SMILES notation for 7-tert-butyl-1,4-dimethyl-6-propan-2-yl-3,4-dihydroazepine-2,5-dione?
The canonical SMILES for 7-tert-butyl-1,4-dimethyl-6-propan-2-yl-3,4-dihydroazepine-2,5-dione is CC(C)C1=C(C(C)(C)C)N(C)C(=O)CC(C)C1=O.
What is the InChIKey of 7-tert-butyl-1,4-dimethyl-6-propan-2-yl-3,4-dihydroazepine-2,5-dione?
The InChIKey is YWNSRWIRGJOZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-9(2)12-13(18)10(3)8-11(17)16(7)14(12)15(4,5)6/h9-10H,8H2,1-7H3.
What are the key properties of 7-tert-butyl-1,4-dimethyl-6-propan-2-yl-3,4-dihydroazepine-2,5-dione?
7-tert-butyl-1,4-dimethyl-6-propan-2-yl-3,4-dihydroazepine-2,5-dione has a molecular weight of 251.37 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1,4-dimethyl-6-propan-2-yl-3,4-dihydroazepine-2,5-dione is sourced from PubChem (CID 58414432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).