3-[(1-hydroxy-4-methylpentan-2-yl)amino]azepan-2-one

C12H24N2O2 — CID 61246146

IUPAC3-[(1-hydroxy-4-methylpentan-2-yl)amino]azepan-2-one
SMILESCC(C)CC(CO)NC1CCCCNC1=O
InChIInChI=1S/C12H24N2O2/c1-9(2)7-10(8-15)14-11-5-3-4-6-13-12(11)16/h9-11,14-15H,3-8H2,1-2H3,(H,13,16)
InChIKeyRBIYXKLUFOVABS-UHFFFAOYSA-N
MW228.34 g/mol
LogP0.65
Rot. Bonds5

About 3-[(1-hydroxy-4-methylpentan-2-yl)amino]azepan-2-one

3-[(1-hydroxy-4-methylpentan-2-yl)amino]azepan-2-one (PubChem CID 61246146) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 3-[(1-hydroxy-4-methylpentan-2-yl)amino]azepan-2-one.

Molecular Properties

Compound Name3-[(1-hydroxy-4-methylpentan-2-yl)amino]azepan-2-one
PubChem CID61246146
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name3-[(1-hydroxy-4-methylpentan-2-yl)amino]azepan-2-one
SMILESCC(C)CC(CO)NC1CCCCNC1=O
InChIInChI=1S/C12H24N2O2/c1-9(2)7-10(8-15)14-11-5-3-4-6-13-12(11)16/h9-11,14-15H,3-8H2,1-2H3,(H,13,16)
InChIKeyRBIYXKLUFOVABS-UHFFFAOYSA-N
XLogP0.65
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxy-4-methylpentan-2-yl)amino]azepan-2-one?
The IUPAC name of 3-[(1-hydroxy-4-methylpentan-2-yl)amino]azepan-2-one (CID 61246146) is 3-[(1-hydroxy-4-methylpentan-2-yl)amino]azepan-2-one.
What is the SMILES notation for 3-[(1-hydroxy-4-methylpentan-2-yl)amino]azepan-2-one?
The canonical SMILES for 3-[(1-hydroxy-4-methylpentan-2-yl)amino]azepan-2-one is CC(C)CC(CO)NC1CCCCNC1=O.
What is the InChIKey of 3-[(1-hydroxy-4-methylpentan-2-yl)amino]azepan-2-one?
The InChIKey is RBIYXKLUFOVABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-9(2)7-10(8-15)14-11-5-3-4-6-13-12(11)16/h9-11,14-15H,3-8H2,1-2H3,(H,13,16).
What are the key properties of 3-[(1-hydroxy-4-methylpentan-2-yl)amino]azepan-2-one?
3-[(1-hydroxy-4-methylpentan-2-yl)amino]azepan-2-one has a molecular weight of 228.34 g/mol, XLogP of 0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxy-4-methylpentan-2-yl)amino]azepan-2-one is sourced from PubChem (CID 61246146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).