1-(3-ethyl-4-methoxyphenyl)-2-pyrrolidin-2-ylethanone

C15H21NO2 — CID 116916982

IUPAC1-(3-ethyl-4-methoxyphenyl)-2-pyrrolidin-2-ylethanone
SMILESCCc1cc(C(=O)CC2CCCN2)ccc1OC
InChIInChI=1S/C15H21NO2/c1-3-11-9-12(6-7-15(11)18-2)14(17)10-13-5-4-8-16-13/h6-7,9,13,16H,3-5,8,10H2,1-2H3
InChIKeyVGERZPKJZOBAGW-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.58
Rot. Bonds5

About 1-(3-ethyl-4-methoxyphenyl)-2-pyrrolidin-2-ylethanone

1-(3-ethyl-4-methoxyphenyl)-2-pyrrolidin-2-ylethanone (PubChem CID 116916982) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-(3-ethyl-4-methoxyphenyl)-2-pyrrolidin-2-ylethanone.

Molecular Properties

Compound Name1-(3-ethyl-4-methoxyphenyl)-2-pyrrolidin-2-ylethanone
PubChem CID116916982
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name1-(3-ethyl-4-methoxyphenyl)-2-pyrrolidin-2-ylethanone
SMILESCCc1cc(C(=O)CC2CCCN2)ccc1OC
InChIInChI=1S/C15H21NO2/c1-3-11-9-12(6-7-15(11)18-2)14(17)10-13-5-4-8-16-13/h6-7,9,13,16H,3-5,8,10H2,1-2H3
InChIKeyVGERZPKJZOBAGW-UHFFFAOYSA-N
XLogP2.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chloro-3-methoxyphenyl)-2-pyrrolidin-2-ylethanone
CID 116560958
1-(4-ethylphenyl)-2-pyrrolidin-2-ylethanone
CID 79537623
1-(3-ethyl-4-methoxyphenyl)-N-methyl-2-pyrrolidin-2-ylethanamine
CID 116951467
1-(4-fluorophenyl)-2-[(2S)-pyrrolidin-2-yl]ethanone
CID 96581833
1-(4-hydroxyphenyl)-2-pyrrolidin-2-ylethanone
CID 71390578
2-(azepan-2-yl)-1-(2-methoxyphenyl)ethanone
CID 79536019
1-(3-bromo-2,4-dimethoxyphenyl)-2-pyrrolidin-2-ylethanone
CID 103524247
N-[(3-ethyl-4-methoxyphenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine
CID 115208323
3-ethyl-4-methoxy-N-methyl-N-(2-pyrrolidin-2-ylethyl)aniline
CID 115210219
1-phenyl-2-pyrrolidin-2-ylethanone
CID 14176779
1-(4-ethylsulfanylphenyl)-2-piperidin-2-ylethanone
CID 116917154
1-(3-aminophenyl)-2-piperidin-2-ylethanone
CID 84683969

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-4-methoxyphenyl)-2-pyrrolidin-2-ylethanone?
The IUPAC name of 1-(3-ethyl-4-methoxyphenyl)-2-pyrrolidin-2-ylethanone (CID 116916982) is 1-(3-ethyl-4-methoxyphenyl)-2-pyrrolidin-2-ylethanone.
What is the SMILES notation for 1-(3-ethyl-4-methoxyphenyl)-2-pyrrolidin-2-ylethanone?
The canonical SMILES for 1-(3-ethyl-4-methoxyphenyl)-2-pyrrolidin-2-ylethanone is CCc1cc(C(=O)CC2CCCN2)ccc1OC.
What is the InChIKey of 1-(3-ethyl-4-methoxyphenyl)-2-pyrrolidin-2-ylethanone?
The InChIKey is VGERZPKJZOBAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-11-9-12(6-7-15(11)18-2)14(17)10-13-5-4-8-16-13/h6-7,9,13,16H,3-5,8,10H2,1-2H3.
What are the key properties of 1-(3-ethyl-4-methoxyphenyl)-2-pyrrolidin-2-ylethanone?
1-(3-ethyl-4-methoxyphenyl)-2-pyrrolidin-2-ylethanone has a molecular weight of 247.34 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-4-methoxyphenyl)-2-pyrrolidin-2-ylethanone is sourced from PubChem (CID 116916982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).