1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]butan-1-one

C16H23NO2 — CID 134017853

IUPAC1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCC1c1ccc(OCC)cc1
InChIInChI=1S/C16H23NO2/c1-3-6-16(18)17-12-5-7-15(17)13-8-10-14(11-9-13)19-4-2/h8-11,15H,3-7,12H2,1-2H3
InChIKeyLMTJVJXESHIMTF-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.55
Rot. Bonds5

About 1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]butan-1-one

1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 134017853) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]butan-1-one
PubChem CID134017853
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCC1c1ccc(OCC)cc1
InChIInChI=1S/C16H23NO2/c1-3-6-16(18)17-12-5-7-15(17)13-8-10-14(11-9-13)19-4-2/h8-11,15H,3-7,12H2,1-2H3
InChIKeyLMTJVJXESHIMTF-UHFFFAOYSA-N
XLogP3.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(4-fluorophenyl)pyrrolidin-1-yl]butan-1-one
CID 51075833
1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 110899355
1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 94080642
1-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 154750844
3-(2,5-dimethoxyphenyl)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 134047616
tert-butyl N-[4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]carbamate
CID 51257063
N-cyclopropyl-2-(4-ethoxyphenyl)pyrrolidine-1-carboxamide
CID 47127072
3-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 17417633
1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 110898902
3-[2-[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one
CID 51981248
4-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-1-sulfonamide
CID 146122524
(2S)-N-(4-ethoxyphenyl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51855939

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]butan-1-one (CID 134017853) is 1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]butan-1-one is CCCC(=O)N1CCCC1c1ccc(OCC)cc1.
What is the InChIKey of 1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is LMTJVJXESHIMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-3-6-16(18)17-12-5-7-15(17)13-8-10-14(11-9-13)19-4-2/h8-11,15H,3-7,12H2,1-2H3.
What are the key properties of 1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]butan-1-one?
1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 261.37 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 134017853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).