1-tert-butyl-7,7-dimethyl-3-(methylamino)azepan-2-one

C13H26N2O — CID 22985285

IUPAC1-tert-butyl-7,7-dimethyl-3-(methylamino)azepan-2-one
SMILESCNC1CCCC(C)(C)N(C(C)(C)C)C1=O
InChIInChI=1S/C13H26N2O/c1-12(2,3)15-11(16)10(14-6)8-7-9-13(15,4)5/h10,14H,7-9H2,1-6H3
InChIKeyHBPXCCSFZHJMOR-UHFFFAOYSA-N
MW226.36 g/mol
LogP2.16
Rot. Bonds1

About 1-tert-butyl-7,7-dimethyl-3-(methylamino)azepan-2-one

1-tert-butyl-7,7-dimethyl-3-(methylamino)azepan-2-one (PubChem CID 22985285) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 1-tert-butyl-7,7-dimethyl-3-(methylamino)azepan-2-one.

Molecular Properties

Compound Name1-tert-butyl-7,7-dimethyl-3-(methylamino)azepan-2-one
PubChem CID22985285
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name1-tert-butyl-7,7-dimethyl-3-(methylamino)azepan-2-one
SMILESCNC1CCCC(C)(C)N(C(C)(C)C)C1=O
InChIInChI=1S/C13H26N2O/c1-12(2,3)15-11(16)10(14-6)8-7-9-13(15,4)5/h10,14H,7-9H2,1-6H3
InChIKeyHBPXCCSFZHJMOR-UHFFFAOYSA-N
XLogP2.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-7,7-dimethyl-3-(methylamino)azepan-2-one?
The IUPAC name of 1-tert-butyl-7,7-dimethyl-3-(methylamino)azepan-2-one (CID 22985285) is 1-tert-butyl-7,7-dimethyl-3-(methylamino)azepan-2-one.
What is the SMILES notation for 1-tert-butyl-7,7-dimethyl-3-(methylamino)azepan-2-one?
The canonical SMILES for 1-tert-butyl-7,7-dimethyl-3-(methylamino)azepan-2-one is CNC1CCCC(C)(C)N(C(C)(C)C)C1=O.
What is the InChIKey of 1-tert-butyl-7,7-dimethyl-3-(methylamino)azepan-2-one?
The InChIKey is HBPXCCSFZHJMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-12(2,3)15-11(16)10(14-6)8-7-9-13(15,4)5/h10,14H,7-9H2,1-6H3.
What are the key properties of 1-tert-butyl-7,7-dimethyl-3-(methylamino)azepan-2-one?
1-tert-butyl-7,7-dimethyl-3-(methylamino)azepan-2-one has a molecular weight of 226.36 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-7,7-dimethyl-3-(methylamino)azepan-2-one is sourced from PubChem (CID 22985285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).