2-[3-[1-(methylamino)ethyl]pyrrol-1-yl]-1-pyrrolidin-1-ylethanone

C13H21N3O — CID 79099117

IUPAC2-[3-[1-(methylamino)ethyl]pyrrol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCNC(C)c1ccn(CC(=O)N2CCCC2)c1
InChIInChI=1S/C13H21N3O/c1-11(14-2)12-5-8-15(9-12)10-13(17)16-6-3-4-7-16/h5,8-9,11,14H,3-4,6-7,10H2,1-2H3
InChIKeyVWUHVNSNKCNGRJ-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.39
Rot. Bonds4

About 2-[3-[1-(methylamino)ethyl]pyrrol-1-yl]-1-pyrrolidin-1-ylethanone

2-[3-[1-(methylamino)ethyl]pyrrol-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 79099117) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-[3-[1-(methylamino)ethyl]pyrrol-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[3-[1-(methylamino)ethyl]pyrrol-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID79099117
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name2-[3-[1-(methylamino)ethyl]pyrrol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCNC(C)c1ccn(CC(=O)N2CCCC2)c1
InChIInChI=1S/C13H21N3O/c1-11(14-2)12-5-8-15(9-12)10-13(17)16-6-3-4-7-16/h5,8-9,11,14H,3-4,6-7,10H2,1-2H3
InChIKeyVWUHVNSNKCNGRJ-UHFFFAOYSA-N
XLogP1.39
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(methylamino)ethyl]pyrrol-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[3-[1-(methylamino)ethyl]pyrrol-1-yl]-1-pyrrolidin-1-ylethanone (CID 79099117) is 2-[3-[1-(methylamino)ethyl]pyrrol-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[3-[1-(methylamino)ethyl]pyrrol-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[3-[1-(methylamino)ethyl]pyrrol-1-yl]-1-pyrrolidin-1-ylethanone is CNC(C)c1ccn(CC(=O)N2CCCC2)c1.
What is the InChIKey of 2-[3-[1-(methylamino)ethyl]pyrrol-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is VWUHVNSNKCNGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-11(14-2)12-5-8-15(9-12)10-13(17)16-6-3-4-7-16/h5,8-9,11,14H,3-4,6-7,10H2,1-2H3.
What are the key properties of 2-[3-[1-(methylamino)ethyl]pyrrol-1-yl]-1-pyrrolidin-1-ylethanone?
2-[3-[1-(methylamino)ethyl]pyrrol-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 235.33 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(methylamino)ethyl]pyrrol-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 79099117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).