1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluoro-N-methylanilino)ethanone

C21H25FN2O3 — CID 60505327

IUPAC1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluoro-N-methylanilino)ethanone
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)CN(C)c2ccc(F)cc2)c1
InChIInChI=1S/C21H25FN2O3/c1-23(16-8-6-15(22)7-9-16)14-21(25)24-12-4-5-19(24)18-13-17(26-2)10-11-20(18)27-3/h6-11,13,19H,4-5,12,14H2,1-3H3
InChIKeyVISHXMLCHVBHJJ-UHFFFAOYSA-N
MW372.44 g/mol
LogP3.64
Rot. Bonds6

About 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluoro-N-methylanilino)ethanone

1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluoro-N-methylanilino)ethanone (PubChem CID 60505327) has the molecular formula C21H25FN2O3 and a molecular weight of 372.44 g/mol. Its IUPAC name is 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluoro-N-methylanilino)ethanone.

Molecular Properties

Compound Name1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluoro-N-methylanilino)ethanone
PubChem CID60505327
Molecular FormulaC21H25FN2O3
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC Name1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluoro-N-methylanilino)ethanone
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)CN(C)c2ccc(F)cc2)c1
InChIInChI=1S/C21H25FN2O3/c1-23(16-8-6-15(22)7-9-16)14-21(25)24-12-4-5-19(24)18-13-17(26-2)10-11-20(18)27-3/h6-11,13,19H,4-5,12,14H2,1-3H3
InChIKeyVISHXMLCHVBHJJ-UHFFFAOYSA-N
XLogP3.64
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone
CID 8793275
3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid
CID 119912252
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-methyl-N-propan-2-ylanilino)ethanone
CID 56549394
2-[4-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 30623100
3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile
CID 78822271
ethyl 3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]benzoate
CID 56550662
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-iodophenoxy)ethanone
CID 55388722
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 43033960
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide
CID 8831276
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 46525291
2-[4-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 29364468
2-[4-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 29364471

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluoro-N-methylanilino)ethanone?
The IUPAC name of 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluoro-N-methylanilino)ethanone (CID 60505327) is 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluoro-N-methylanilino)ethanone.
What is the SMILES notation for 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluoro-N-methylanilino)ethanone?
The canonical SMILES for 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluoro-N-methylanilino)ethanone is COc1ccc(OC)c(C2CCCN2C(=O)CN(C)c2ccc(F)cc2)c1.
What is the InChIKey of 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluoro-N-methylanilino)ethanone?
The InChIKey is VISHXMLCHVBHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3/c1-23(16-8-6-15(22)7-9-16)14-21(25)24-12-4-5-19(24)18-13-17(26-2)10-11-20(18)27-3/h6-11,13,19H,4-5,12,14H2,1-3H3.
What are the key properties of 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluoro-N-methylanilino)ethanone?
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluoro-N-methylanilino)ethanone has a molecular weight of 372.44 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluoro-N-methylanilino)ethanone is sourced from PubChem (CID 60505327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).