2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone

C21H25NO4 — CID 34737061

IUPAC2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc([C@@H]2CCCN2C(=O)Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H25NO4/c1-24-17-9-7-16(8-10-17)18-5-4-12-22(18)21(23)14-15-6-11-19(25-2)20(13-15)26-3/h6-11,13,18H,4-5,12,14H2,1-3H3/t18-/m0/s1
InChIKeyXBYMPVAMIJDHBT-SFHVURJKSA-N
MW355.43 g/mol
LogP3.62
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone

2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 34737061) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
PubChem CID34737061
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc([C@@H]2CCCN2C(=O)Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H25NO4/c1-24-17-9-7-16(8-10-17)18-5-4-12-22(18)21(23)14-15-6-11-19(25-2)20(13-15)26-3/h6-11,13,18H,4-5,12,14H2,1-3H3/t18-/m0/s1
InChIKeyXBYMPVAMIJDHBT-SFHVURJKSA-N
XLogP3.62
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 94041159
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 18147717
2-(4-chlorophenyl)-1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 94457878
1-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 94041150
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 46693300
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 94627664
1-[4-[2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrrolidin-2-one
CID 26703248
2-(3,4-dimethoxyphenyl)-1-[2-(furan-2-yl)pyrrolidin-1-yl]ethanone
CID 20895626
2-(4-acetyl-2-methoxyphenoxy)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 42907649
1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 50746973
2-[(2R)-1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-2-yl]-1-(4-methoxyphenyl)ethanone
CID 70676957
2-(3,4-dimethoxyphenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 4167532

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone (CID 34737061) is 2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone is COc1ccc([C@@H]2CCCN2C(=O)Cc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is XBYMPVAMIJDHBT-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25NO4/c1-24-17-9-7-16(8-10-17)18-5-4-12-22(18)21(23)14-15-6-11-19(25-2)20(13-15)26-3/h6-11,13,18H,4-5,12,14H2,1-3H3/t18-/m0/s1.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone?
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 355.43 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 34737061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).