2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

C22H27ClN2O3 — CID 8636358

IUPAC2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(OC)c([C@H]2CCCN2C(=O)CN[C@H](C)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H27ClN2O3/c1-15(16-6-8-17(23)9-7-16)24-14-22(26)25-12-4-5-20(25)19-13-18(27-2)10-11-21(19)28-3/h6-11,13,15,20,24H,4-5,12,14H2,1-3H3/t15-,20-/m1/s1
InChIKeyDPJKDBGWDKUDKR-FOIQADDNSA-N
MW402.92 g/mol
LogP4.37
Rot. Bonds7

About 2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 8636358) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is 2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
PubChem CID8636358
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC Name2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(OC)c([C@H]2CCCN2C(=O)CN[C@H](C)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H27ClN2O3/c1-15(16-6-8-17(23)9-7-16)24-14-22(26)25-12-4-5-20(25)19-13-18(27-2)10-11-21(19)28-3/h6-11,13,15,20,24H,4-5,12,14H2,1-3H3/t15-,20-/m1/s1
InChIKeyDPJKDBGWDKUDKR-FOIQADDNSA-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-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 8598631
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 46636703
1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[(S)-furan-2-yl(phenyl)methyl]amino]ethanone
CID 8756068
(2S,3S)-2-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122100135
2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 112811183
2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 55400033
3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid
CID 119912252
N-[4-[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 17470320
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-iodophenoxy)ethanone
CID 55388722
methyl N-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 75404379
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-methyl-N-propan-2-ylanilino)ethanone
CID 56549394
N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide
CID 46636840

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (CID 8636358) is 2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[[(1R)-1-(4-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)c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is DPJKDBGWDKUDKR-FOIQADDNSA-N. The full InChI is InChI=1S/C22H27ClN2O3/c1-15(16-6-8-17(23)9-7-16)24-14-22(26)25-12-4-5-20(25)19-13-18(27-2)10-11-21(19)28-3/h6-11,13,15,20,24H,4-5,12,14H2,1-3H3/t15-,20-/m1/s1.
What are the key properties of 2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
2-[[(1R)-1-(4-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-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 8636358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).