4,4-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one

C13H21N3O — CID 20589894

IUPAC4,4-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one
SMILESCNC1C(=O)N(c2cc[nH]c2)CCCC1(C)C
InChIInChI=1S/C13H21N3O/c1-13(2)6-4-8-16(10-5-7-15-9-10)12(17)11(13)14-3/h5,7,9,11,14-15H,4,6,8H2,1-3H3
InChIKeyIMWCHHRTWXBOFW-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.76
Rot. Bonds2

About 4,4-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one

4,4-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one (PubChem CID 20589894) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 4,4-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one.

Molecular Properties

Compound Name4,4-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one
PubChem CID20589894
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name4,4-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one
SMILESCNC1C(=O)N(c2cc[nH]c2)CCCC1(C)C
InChIInChI=1S/C13H21N3O/c1-13(2)6-4-8-16(10-5-7-15-9-10)12(17)11(13)14-3/h5,7,9,11,14-15H,4,6,8H2,1-3H3
InChIKeyIMWCHHRTWXBOFW-UHFFFAOYSA-N
XLogP1.76
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one?
The IUPAC name of 4,4-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one (CID 20589894) is 4,4-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one.
What is the SMILES notation for 4,4-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one?
The canonical SMILES for 4,4-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one is CNC1C(=O)N(c2cc[nH]c2)CCCC1(C)C.
What is the InChIKey of 4,4-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one?
The InChIKey is IMWCHHRTWXBOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-13(2)6-4-8-16(10-5-7-15-9-10)12(17)11(13)14-3/h5,7,9,11,14-15H,4,6,8H2,1-3H3.
What are the key properties of 4,4-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one?
4,4-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one has a molecular weight of 235.33 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one is sourced from PubChem (CID 20589894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).