6-methyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one

C12H19N3O — CID 20590125

IUPAC6-methyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one
SMILESCNC1CCC(C)CN(c2cc[nH]c2)C1=O
InChIInChI=1S/C12H19N3O/c1-9-3-4-11(13-2)12(16)15(8-9)10-5-6-14-7-10/h5-7,9,11,13-14H,3-4,8H2,1-2H3
InChIKeyJXMAFXLJYMMYPK-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.37
Rot. Bonds2

About 6-methyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one

6-methyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one (PubChem CID 20590125) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 6-methyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one.

Molecular Properties

Compound Name6-methyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one
PubChem CID20590125
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name6-methyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one
SMILESCNC1CCC(C)CN(c2cc[nH]c2)C1=O
InChIInChI=1S/C12H19N3O/c1-9-3-4-11(13-2)12(16)15(8-9)10-5-6-14-7-10/h5-7,9,11,13-14H,3-4,8H2,1-2H3
InChIKeyJXMAFXLJYMMYPK-UHFFFAOYSA-N
XLogP1.37
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one?
The IUPAC name of 6-methyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one (CID 20590125) is 6-methyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one.
What is the SMILES notation for 6-methyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one?
The canonical SMILES for 6-methyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one is CNC1CCC(C)CN(c2cc[nH]c2)C1=O.
What is the InChIKey of 6-methyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one?
The InChIKey is JXMAFXLJYMMYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-9-3-4-11(13-2)12(16)15(8-9)10-5-6-14-7-10/h5-7,9,11,13-14H,3-4,8H2,1-2H3.
What are the key properties of 6-methyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one?
6-methyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one has a molecular weight of 221.30 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one is sourced from PubChem (CID 20590125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).