3-[(2-hydroxy-3-methoxypropyl)-methylamino]azepan-2-one

C11H22N2O3 — CID 62013989

IUPAC3-[(2-hydroxy-3-methoxypropyl)-methylamino]azepan-2-one
SMILESCOCC(O)CN(C)C1CCCCNC1=O
InChIInChI=1S/C11H22N2O3/c1-13(7-9(14)8-16-2)10-5-3-4-6-12-11(10)15/h9-10,14H,3-8H2,1-2H3,(H,12,15)
InChIKeyKKSZRRHFXLVGBP-UHFFFAOYSA-N
MW230.31 g/mol
LogP-0.41
Rot. Bonds5

About 3-[(2-hydroxy-3-methoxypropyl)-methylamino]azepan-2-one

3-[(2-hydroxy-3-methoxypropyl)-methylamino]azepan-2-one (PubChem CID 62013989) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-[(2-hydroxy-3-methoxypropyl)-methylamino]azepan-2-one.

Molecular Properties

Compound Name3-[(2-hydroxy-3-methoxypropyl)-methylamino]azepan-2-one
PubChem CID62013989
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name3-[(2-hydroxy-3-methoxypropyl)-methylamino]azepan-2-one
SMILESCOCC(O)CN(C)C1CCCCNC1=O
InChIInChI=1S/C11H22N2O3/c1-13(7-9(14)8-16-2)10-5-3-4-6-12-11(10)15/h9-10,14H,3-8H2,1-2H3,(H,12,15)
InChIKeyKKSZRRHFXLVGBP-UHFFFAOYSA-N
XLogP-0.41
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-3-methoxypropyl)-methylamino]azepan-2-one?
The IUPAC name of 3-[(2-hydroxy-3-methoxypropyl)-methylamino]azepan-2-one (CID 62013989) is 3-[(2-hydroxy-3-methoxypropyl)-methylamino]azepan-2-one.
What is the SMILES notation for 3-[(2-hydroxy-3-methoxypropyl)-methylamino]azepan-2-one?
The canonical SMILES for 3-[(2-hydroxy-3-methoxypropyl)-methylamino]azepan-2-one is COCC(O)CN(C)C1CCCCNC1=O.
What is the InChIKey of 3-[(2-hydroxy-3-methoxypropyl)-methylamino]azepan-2-one?
The InChIKey is KKSZRRHFXLVGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-13(7-9(14)8-16-2)10-5-3-4-6-12-11(10)15/h9-10,14H,3-8H2,1-2H3,(H,12,15).
What are the key properties of 3-[(2-hydroxy-3-methoxypropyl)-methylamino]azepan-2-one?
3-[(2-hydroxy-3-methoxypropyl)-methylamino]azepan-2-one has a molecular weight of 230.31 g/mol, XLogP of -0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-3-methoxypropyl)-methylamino]azepan-2-one is sourced from PubChem (CID 62013989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).