1-(2-hydroxypropyl)-6-methyl-3-(methylamino)azepan-2-one

C11H22N2O2 — CID 22984706

IUPAC1-(2-hydroxypropyl)-6-methyl-3-(methylamino)azepan-2-one
SMILESCNC1CCC(C)CN(CC(C)O)C1=O
InChIInChI=1S/C11H22N2O2/c1-8-4-5-10(12-3)11(15)13(6-8)7-9(2)14/h8-10,12,14H,4-7H2,1-3H3
InChIKeyNVTLRNCPRRPHSY-UHFFFAOYSA-N
MW214.31 g/mol
LogP0.21
Rot. Bonds3

About 1-(2-hydroxypropyl)-6-methyl-3-(methylamino)azepan-2-one

1-(2-hydroxypropyl)-6-methyl-3-(methylamino)azepan-2-one (PubChem CID 22984706) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 1-(2-hydroxypropyl)-6-methyl-3-(methylamino)azepan-2-one.

Molecular Properties

Compound Name1-(2-hydroxypropyl)-6-methyl-3-(methylamino)azepan-2-one
PubChem CID22984706
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Name1-(2-hydroxypropyl)-6-methyl-3-(methylamino)azepan-2-one
SMILESCNC1CCC(C)CN(CC(C)O)C1=O
InChIInChI=1S/C11H22N2O2/c1-8-4-5-10(12-3)11(15)13(6-8)7-9(2)14/h8-10,12,14H,4-7H2,1-3H3
InChIKeyNVTLRNCPRRPHSY-UHFFFAOYSA-N
XLogP0.21
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxypropyl)-6-methyl-3-(methylamino)azepan-2-one?
The IUPAC name of 1-(2-hydroxypropyl)-6-methyl-3-(methylamino)azepan-2-one (CID 22984706) is 1-(2-hydroxypropyl)-6-methyl-3-(methylamino)azepan-2-one.
What is the SMILES notation for 1-(2-hydroxypropyl)-6-methyl-3-(methylamino)azepan-2-one?
The canonical SMILES for 1-(2-hydroxypropyl)-6-methyl-3-(methylamino)azepan-2-one is CNC1CCC(C)CN(CC(C)O)C1=O.
What is the InChIKey of 1-(2-hydroxypropyl)-6-methyl-3-(methylamino)azepan-2-one?
The InChIKey is NVTLRNCPRRPHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2/c1-8-4-5-10(12-3)11(15)13(6-8)7-9(2)14/h8-10,12,14H,4-7H2,1-3H3.
What are the key properties of 1-(2-hydroxypropyl)-6-methyl-3-(methylamino)azepan-2-one?
1-(2-hydroxypropyl)-6-methyl-3-(methylamino)azepan-2-one has a molecular weight of 214.31 g/mol, XLogP of 0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxypropyl)-6-methyl-3-(methylamino)azepan-2-one is sourced from PubChem (CID 22984706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).