(2S)-2-[2-[3-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-1-methylpyrrolidine

C23H31NO2 — CID 101001528

IUPAC(2S)-2-[2-[3-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-1-methylpyrrolidine
SMILESCOc1cccc(CCc2cccc(OC(C)C[C@@H]3CCCN3C)c2)c1
InChIInChI=1S/C23H31NO2/c1-18(15-21-9-6-14-24(21)2)26-23-11-5-8-20(17-23)13-12-19-7-4-10-22(16-19)25-3/h4-5,7-8,10-11,16-18,21H,6,9,12-15H2,1-3H3/t18?,21-/m0/s1
InChIKeyAVSXJOFKGLENHR-ZYZRXSCRSA-N
MW353.51 g/mol
LogP4.73
Rot. Bonds8

About (2S)-2-[2-[3-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-1-methylpyrrolidine

(2S)-2-[2-[3-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-1-methylpyrrolidine (PubChem CID 101001528) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is (2S)-2-[2-[3-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-1-methylpyrrolidine.

Molecular Properties

Compound Name(2S)-2-[2-[3-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-1-methylpyrrolidine
PubChem CID101001528
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name(2S)-2-[2-[3-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-1-methylpyrrolidine
SMILESCOc1cccc(CCc2cccc(OC(C)C[C@@H]3CCCN3C)c2)c1
InChIInChI=1S/C23H31NO2/c1-18(15-21-9-6-14-24(21)2)26-23-11-5-8-20(17-23)13-12-19-7-4-10-22(16-19)25-3/h4-5,7-8,10-11,16-18,21H,6,9,12-15H2,1-3H3/t18?,21-/m0/s1
InChIKeyAVSXJOFKGLENHR-ZYZRXSCRSA-N
XLogP4.73
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidine
CID 15896863
[(1S)-1-(3-methoxyphenyl)-2-[(2R)-1-methylpyrrolidin-2-yl]ethyl] acetate
CID 90475439
(1R)-1-(3-methoxyphenyl)-2-[(2R)-1-methylpyrrolidin-2-yl]ethanol;hydrochloride
CID 70591371
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 66262478
2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpiperidine;hydrochloride
CID 57497623
1-(3-methoxyphenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine
CID 103729491
2-[2-(3-methoxyphenoxy)ethyl]-1-methylpiperidine
CID 70628177
2-[2-(4-methoxyphenoxy)-2-phenylethyl]-1-methylpyrrolidine
CID 54181155
3-[2-(1-methylpyrrolidin-2-yl)ethyl]phenol
CID 84673587
1-[2-(3-methoxyphenyl)ethyl]pyrrolidin-3-amine
CID 82158725
1-[2-(3-methoxyphenyl)ethyl]piperidin-4-ol
CID 82083424
1-[(3-methoxyphenyl)methyl]-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]piperazin-2-one
CID 124755697

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[3-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-1-methylpyrrolidine?
The IUPAC name of (2S)-2-[2-[3-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-1-methylpyrrolidine (CID 101001528) is (2S)-2-[2-[3-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-1-methylpyrrolidine.
What is the SMILES notation for (2S)-2-[2-[3-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-1-methylpyrrolidine?
The canonical SMILES for (2S)-2-[2-[3-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-1-methylpyrrolidine is COc1cccc(CCc2cccc(OC(C)C[C@@H]3CCCN3C)c2)c1.
What is the InChIKey of (2S)-2-[2-[3-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-1-methylpyrrolidine?
The InChIKey is AVSXJOFKGLENHR-ZYZRXSCRSA-N. The full InChI is InChI=1S/C23H31NO2/c1-18(15-21-9-6-14-24(21)2)26-23-11-5-8-20(17-23)13-12-19-7-4-10-22(16-19)25-3/h4-5,7-8,10-11,16-18,21H,6,9,12-15H2,1-3H3/t18?,21-/m0/s1.
What are the key properties of (2S)-2-[2-[3-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-1-methylpyrrolidine?
(2S)-2-[2-[3-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-1-methylpyrrolidine has a molecular weight of 353.51 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[3-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-1-methylpyrrolidine is sourced from PubChem (CID 101001528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).