1-[2-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethoxy]phenyl]ethanone

C22H27NO4 — CID 26546462

IUPAC1-[2-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethoxy]phenyl]ethanone
SMILESCOc1ccc([C@@H]2CCCN2CCOc2ccccc2C(C)=O)c(OC)c1
InChIInChI=1S/C22H27NO4/c1-16(24)18-7-4-5-9-21(18)27-14-13-23-12-6-8-20(23)19-11-10-17(25-2)15-22(19)26-3/h4-5,7,9-11,15,20H,6,8,12-14H2,1-3H3/t20-/m0/s1
InChIKeyFYXZWYWDGSXVLA-FQEVSTJZSA-N
MW369.46 g/mol
LogP4.12
Rot. Bonds8

About 1-[2-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethoxy]phenyl]ethanone

1-[2-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethoxy]phenyl]ethanone (PubChem CID 26546462) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 1-[2-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethoxy]phenyl]ethanone
PubChem CID26546462
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name1-[2-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethoxy]phenyl]ethanone
SMILESCOc1ccc([C@@H]2CCCN2CCOc2ccccc2C(C)=O)c(OC)c1
InChIInChI=1S/C22H27NO4/c1-16(24)18-7-4-5-9-21(18)27-14-13-23-12-6-8-20(23)19-11-10-17(25-2)15-22(19)26-3/h4-5,7,9-11,15,20H,6,8,12-14H2,1-3H3/t20-/m0/s1
InChIKeyFYXZWYWDGSXVLA-FQEVSTJZSA-N
XLogP4.12
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-dimethoxyphenyl)-1-[3-(4-methoxyphenoxy)propyl]pyrrolidine
CID 55409373
(2S)-2-(2,4-dimethoxyphenyl)-1-ethylpyrrolidine
CID 94709986
4-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butane-1-sulfonic acid
CID 8834922
methyl 2-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]benzoate
CID 8835199
N-(2,6-dichlorophenyl)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]propanamide
CID 30101864
1-[4-[(2S)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 98445782
1-[4-methoxy-2-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]ethanone
CID 103801800
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]carbamate
CID 8856176
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 51255933
N'-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]benzohydrazide
CID 8854676
1-[2-[2-[2-(2-hydroxyethyl)piperidin-1-yl]ethoxy]phenyl]ethanone
CID 60690046

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethoxy]phenyl]ethanone?
The IUPAC name of 1-[2-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethoxy]phenyl]ethanone (CID 26546462) is 1-[2-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethoxy]phenyl]ethanone is COc1ccc([C@@H]2CCCN2CCOc2ccccc2C(C)=O)c(OC)c1.
What is the InChIKey of 1-[2-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethoxy]phenyl]ethanone?
The InChIKey is FYXZWYWDGSXVLA-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27NO4/c1-16(24)18-7-4-5-9-21(18)27-14-13-23-12-6-8-20(23)19-11-10-17(25-2)15-22(19)26-3/h4-5,7,9-11,15,20H,6,8,12-14H2,1-3H3/t20-/m0/s1.
What are the key properties of 1-[2-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethoxy]phenyl]ethanone?
1-[2-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethoxy]phenyl]ethanone has a molecular weight of 369.46 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethoxy]phenyl]ethanone is sourced from PubChem (CID 26546462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).