3-[3-hydroxybutyl(methyl)amino]azepan-2-one

C11H22N2O2 — CID 115773325

IUPAC3-[3-hydroxybutyl(methyl)amino]azepan-2-one
SMILESCC(O)CCN(C)C1CCCCNC1=O
InChIInChI=1S/C11H22N2O2/c1-9(14)6-8-13(2)10-5-3-4-7-12-11(10)15/h9-10,14H,3-8H2,1-2H3,(H,12,15)
InChIKeyPAJXJNUTVBWYPJ-UHFFFAOYSA-N
MW214.31 g/mol
LogP0.36
Rot. Bonds4

About 3-[3-hydroxybutyl(methyl)amino]azepan-2-one

3-[3-hydroxybutyl(methyl)amino]azepan-2-one (PubChem CID 115773325) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 3-[3-hydroxybutyl(methyl)amino]azepan-2-one.

Molecular Properties

Compound Name3-[3-hydroxybutyl(methyl)amino]azepan-2-one
PubChem CID115773325
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Name3-[3-hydroxybutyl(methyl)amino]azepan-2-one
SMILESCC(O)CCN(C)C1CCCCNC1=O
InChIInChI=1S/C11H22N2O2/c1-9(14)6-8-13(2)10-5-3-4-7-12-11(10)15/h9-10,14H,3-8H2,1-2H3,(H,12,15)
InChIKeyPAJXJNUTVBWYPJ-UHFFFAOYSA-N
XLogP0.36
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxybutyl(methyl)amino]azepan-2-one?
The IUPAC name of 3-[3-hydroxybutyl(methyl)amino]azepan-2-one (CID 115773325) is 3-[3-hydroxybutyl(methyl)amino]azepan-2-one.
What is the SMILES notation for 3-[3-hydroxybutyl(methyl)amino]azepan-2-one?
The canonical SMILES for 3-[3-hydroxybutyl(methyl)amino]azepan-2-one is CC(O)CCN(C)C1CCCCNC1=O.
What is the InChIKey of 3-[3-hydroxybutyl(methyl)amino]azepan-2-one?
The InChIKey is PAJXJNUTVBWYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2/c1-9(14)6-8-13(2)10-5-3-4-7-12-11(10)15/h9-10,14H,3-8H2,1-2H3,(H,12,15).
What are the key properties of 3-[3-hydroxybutyl(methyl)amino]azepan-2-one?
3-[3-hydroxybutyl(methyl)amino]azepan-2-one has a molecular weight of 214.31 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxybutyl(methyl)amino]azepan-2-one is sourced from PubChem (CID 115773325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).