3-[(3-ethoxyspiro[3.4]octan-1-yl)amino]azepan-2-one

C16H28N2O2 — CID 64864244

IUPAC3-[(3-ethoxyspiro[3.4]octan-1-yl)amino]azepan-2-one
SMILESCCOC1CC(NC2CCCCNC2=O)C12CCCC2
InChIInChI=1S/C16H28N2O2/c1-2-20-14-11-13(16(14)8-4-5-9-16)18-12-7-3-6-10-17-15(12)19/h12-14,18H,2-11H2,1H3,(H,17,19)
InChIKeyOVPZWYDUOWWVLF-UHFFFAOYSA-N
MW280.41 g/mol
LogP1.98
Rot. Bonds4

About 3-[(3-ethoxyspiro[3.4]octan-1-yl)amino]azepan-2-one

3-[(3-ethoxyspiro[3.4]octan-1-yl)amino]azepan-2-one (PubChem CID 64864244) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 3-[(3-ethoxyspiro[3.4]octan-1-yl)amino]azepan-2-one.

Molecular Properties

Compound Name3-[(3-ethoxyspiro[3.4]octan-1-yl)amino]azepan-2-one
PubChem CID64864244
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name3-[(3-ethoxyspiro[3.4]octan-1-yl)amino]azepan-2-one
SMILESCCOC1CC(NC2CCCCNC2=O)C12CCCC2
InChIInChI=1S/C16H28N2O2/c1-2-20-14-11-13(16(14)8-4-5-9-16)18-12-7-3-6-10-17-15(12)19/h12-14,18H,2-11H2,1H3,(H,17,19)
InChIKeyOVPZWYDUOWWVLF-UHFFFAOYSA-N
XLogP1.98
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxyspiro[3.4]octan-1-yl)amino]azepan-2-one?
The IUPAC name of 3-[(3-ethoxyspiro[3.4]octan-1-yl)amino]azepan-2-one (CID 64864244) is 3-[(3-ethoxyspiro[3.4]octan-1-yl)amino]azepan-2-one.
What is the SMILES notation for 3-[(3-ethoxyspiro[3.4]octan-1-yl)amino]azepan-2-one?
The canonical SMILES for 3-[(3-ethoxyspiro[3.4]octan-1-yl)amino]azepan-2-one is CCOC1CC(NC2CCCCNC2=O)C12CCCC2.
What is the InChIKey of 3-[(3-ethoxyspiro[3.4]octan-1-yl)amino]azepan-2-one?
The InChIKey is OVPZWYDUOWWVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-2-20-14-11-13(16(14)8-4-5-9-16)18-12-7-3-6-10-17-15(12)19/h12-14,18H,2-11H2,1H3,(H,17,19).
What are the key properties of 3-[(3-ethoxyspiro[3.4]octan-1-yl)amino]azepan-2-one?
3-[(3-ethoxyspiro[3.4]octan-1-yl)amino]azepan-2-one has a molecular weight of 280.41 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxyspiro[3.4]octan-1-yl)amino]azepan-2-one is sourced from PubChem (CID 64864244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).