2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

C22H27ClN2O3 — CID 8598631

IUPAC2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(OC)c([C@H]2CCCN2C(=O)CN[C@@H](C)c2ccccc2Cl)c1
InChIInChI=1S/C22H27ClN2O3/c1-15(17-7-4-5-8-19(17)23)24-14-22(26)25-12-6-9-20(25)18-13-16(27-2)10-11-21(18)28-3/h4-5,7-8,10-11,13,15,20,24H,6,9,12,14H2,1-3H3/t15-,20+/m0/s1
InChIKeyIOPDBPRZVINING-MGPUTAFESA-N
MW402.92 g/mol
LogP4.37
Rot. Bonds7

About 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 8598631) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
PubChem CID8598631
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC Name2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(OC)c([C@H]2CCCN2C(=O)CN[C@@H](C)c2ccccc2Cl)c1
InChIInChI=1S/C22H27ClN2O3/c1-15(17-7-4-5-8-19(17)23)24-14-22(26)25-12-6-9-20(25)18-13-16(27-2)10-11-21(18)28-3/h4-5,7-8,10-11,13,15,20,24H,6,9,12,14H2,1-3H3/t15-,20+/m0/s1
InChIKeyIOPDBPRZVINING-MGPUTAFESA-N
XLogP4.37
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 8636358
1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[(S)-furan-2-yl(phenyl)methyl]amino]ethanone
CID 8756068
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 46636703
(2S,3S)-2-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122100135
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-(2,4-dimethoxyphenyl)acetamide
CID 9307195
2-[1-(2-chlorophenyl)ethylamino]-N-(2,4-dimethoxyphenyl)acetamide
CID 51171758
N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide
CID 46636840
1-[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
CID 51318852
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
2-chloro-1-[2-(2-chloro-5-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 176997608
2-(2,5-dimethoxyphenyl)-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide
CID 51204890

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (CID 8598631) is 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is COc1ccc(OC)c([C@H]2CCCN2C(=O)CN[C@@H](C)c2ccccc2Cl)c1.
What is the InChIKey of 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is IOPDBPRZVINING-MGPUTAFESA-N. The full InChI is InChI=1S/C22H27ClN2O3/c1-15(17-7-4-5-8-19(17)23)24-14-22(26)25-12-6-9-20(25)18-13-16(27-2)10-11-21(18)28-3/h4-5,7-8,10-11,13,15,20,24H,6,9,12,14H2,1-3H3/t15-,20+/m0/s1.
What are the key properties of 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 402.92 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 8598631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).