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

C11H22N2O2 — CID 79250119

IUPAC4-[(1-hydroxy-3-methylbutan-2-yl)amino]azepan-2-one
SMILESCC(C)C(CO)NC1CCCNC(=O)C1
InChIInChI=1S/C11H22N2O2/c1-8(2)10(7-14)13-9-4-3-5-12-11(15)6-9/h8-10,13-14H,3-7H2,1-2H3,(H,12,15)
InChIKeyKWEOUKHKTIFREF-UHFFFAOYSA-N
MW214.31 g/mol
LogP0.26
Rot. Bonds4

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

4-[(1-hydroxy-3-methylbutan-2-yl)amino]azepan-2-one (PubChem CID 79250119) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 4-[(1-hydroxy-3-methylbutan-2-yl)amino]azepan-2-one.

Molecular Properties

Compound Name4-[(1-hydroxy-3-methylbutan-2-yl)amino]azepan-2-one
PubChem CID79250119
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Name4-[(1-hydroxy-3-methylbutan-2-yl)amino]azepan-2-one
SMILESCC(C)C(CO)NC1CCCNC(=O)C1
InChIInChI=1S/C11H22N2O2/c1-8(2)10(7-14)13-9-4-3-5-12-11(15)6-9/h8-10,13-14H,3-7H2,1-2H3,(H,12,15)
InChIKeyKWEOUKHKTIFREF-UHFFFAOYSA-N
XLogP0.26
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxy-3-methylbutan-2-yl)amino]azepan-2-one?
The IUPAC name of 4-[(1-hydroxy-3-methylbutan-2-yl)amino]azepan-2-one (CID 79250119) is 4-[(1-hydroxy-3-methylbutan-2-yl)amino]azepan-2-one.
What is the SMILES notation for 4-[(1-hydroxy-3-methylbutan-2-yl)amino]azepan-2-one?
The canonical SMILES for 4-[(1-hydroxy-3-methylbutan-2-yl)amino]azepan-2-one is CC(C)C(CO)NC1CCCNC(=O)C1.
What is the InChIKey of 4-[(1-hydroxy-3-methylbutan-2-yl)amino]azepan-2-one?
The InChIKey is KWEOUKHKTIFREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2/c1-8(2)10(7-14)13-9-4-3-5-12-11(15)6-9/h8-10,13-14H,3-7H2,1-2H3,(H,12,15).
What are the key properties of 4-[(1-hydroxy-3-methylbutan-2-yl)amino]azepan-2-one?
4-[(1-hydroxy-3-methylbutan-2-yl)amino]azepan-2-one has a molecular weight of 214.31 g/mol, XLogP of 0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-3-methylbutan-2-yl)amino]azepan-2-one is sourced from PubChem (CID 79250119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).