(2S)-1-[2-(4-methoxyphenyl)ethyl]-2-[[(4-methoxyphenyl)-(4-methylphenyl)methoxy]methyl]-2-methylpyrrolidine

C30H37NO3 — CID 142098078

IUPAC(2S)-1-[2-(4-methoxyphenyl)ethyl]-2-[[(4-methoxyphenyl)-(4-methylphenyl)methoxy]methyl]-2-methylpyrrolidine
SMILESCOc1ccc(CCN2CCC[C@@]2(C)COC(c2ccc(C)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H37NO3/c1-23-6-10-25(11-7-23)29(26-12-16-28(33-4)17-13-26)34-22-30(2)19-5-20-31(30)21-18-24-8-14-27(32-3)15-9-24/h6-17,29H,5,18-22H2,1-4H3/t29?,30-/m0/s1
InChIKeyWWEFVWKJDLDEKF-ZSXSBBPPSA-N
MW459.63 g/mol
LogP6.22
Rot. Bonds10

About (2S)-1-[2-(4-methoxyphenyl)ethyl]-2-[[(4-methoxyphenyl)-(4-methylphenyl)methoxy]methyl]-2-methylpyrrolidine

(2S)-1-[2-(4-methoxyphenyl)ethyl]-2-[[(4-methoxyphenyl)-(4-methylphenyl)methoxy]methyl]-2-methylpyrrolidine (PubChem CID 142098078) has the molecular formula C30H37NO3 and a molecular weight of 459.63 g/mol. Its IUPAC name is (2S)-1-[2-(4-methoxyphenyl)ethyl]-2-[[(4-methoxyphenyl)-(4-methylphenyl)methoxy]methyl]-2-methylpyrrolidine.

Molecular Properties

Compound Name(2S)-1-[2-(4-methoxyphenyl)ethyl]-2-[[(4-methoxyphenyl)-(4-methylphenyl)methoxy]methyl]-2-methylpyrrolidine
PubChem CID142098078
Molecular FormulaC30H37NO3
Molecular Weight459.63 g/mol
Exact Mass459.28
IUPAC Name(2S)-1-[2-(4-methoxyphenyl)ethyl]-2-[[(4-methoxyphenyl)-(4-methylphenyl)methoxy]methyl]-2-methylpyrrolidine
SMILESCOc1ccc(CCN2CCC[C@@]2(C)COC(c2ccc(C)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H37NO3/c1-23-6-10-25(11-7-23)29(26-12-16-28(33-4)17-13-26)34-22-30(2)19-5-20-31(30)21-18-24-8-14-27(32-3)15-9-24/h6-17,29H,5,18-22H2,1-4H3/t29?,30-/m0/s1
InChIKeyWWEFVWKJDLDEKF-ZSXSBBPPSA-N
XLogP6.22
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-methoxyphenyl)ethyl]-3-methylpiperidin-3-ol
CID 115873746
1-methoxy-4-methylbenzene;1,4,4-trimethylpiperidine
CID 142009813
1-[2-(4-methoxyphenyl)ethyl]-4-propan-2-ylpiperazine
CID 175628874
1-[2-(4-methoxyphenyl)ethyl]-2,2-dimethyl-5-propan-2-ylpiperazine
CID 65443258
1-[2-(4-methoxyphenyl)ethyl]-3-methylpyrrolidin-3-ol
CID 103728682
2-ethyl-1-[2-(4-methoxyphenyl)ethyl]-2,5,5-trimethylpiperazine
CID 65443657
4-methoxy-6-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]pyrimidine
CID 155800641
4-(benzhydryloxymethyl)-1-[2-(4-methoxyphenyl)ethyl]piperidine;tritiomethane
CID 159926566
(3R)-1-[3-(4-methoxyphenyl)propanoyl]-3-methyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 95087535
(2S)-2-(benzhydryloxymethyl)-1-[3-(4-methoxyphenyl)propyl]pyrrolidine;(2S)-2-[bis(4-chlorophenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine;(2S)-2-[bis(4-methoxyphenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine
CID 159429693
1-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-4-(4-methoxyphenyl)piperidin-4-ol
CID 51501364
(1-hydroxycyclopentyl)-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]methanone
CID 110908412

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(4-methoxyphenyl)ethyl]-2-[[(4-methoxyphenyl)-(4-methylphenyl)methoxy]methyl]-2-methylpyrrolidine?
The IUPAC name of (2S)-1-[2-(4-methoxyphenyl)ethyl]-2-[[(4-methoxyphenyl)-(4-methylphenyl)methoxy]methyl]-2-methylpyrrolidine (CID 142098078) is (2S)-1-[2-(4-methoxyphenyl)ethyl]-2-[[(4-methoxyphenyl)-(4-methylphenyl)methoxy]methyl]-2-methylpyrrolidine.
What is the SMILES notation for (2S)-1-[2-(4-methoxyphenyl)ethyl]-2-[[(4-methoxyphenyl)-(4-methylphenyl)methoxy]methyl]-2-methylpyrrolidine?
The canonical SMILES for (2S)-1-[2-(4-methoxyphenyl)ethyl]-2-[[(4-methoxyphenyl)-(4-methylphenyl)methoxy]methyl]-2-methylpyrrolidine is COc1ccc(CCN2CCC[C@@]2(C)COC(c2ccc(C)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (2S)-1-[2-(4-methoxyphenyl)ethyl]-2-[[(4-methoxyphenyl)-(4-methylphenyl)methoxy]methyl]-2-methylpyrrolidine?
The InChIKey is WWEFVWKJDLDEKF-ZSXSBBPPSA-N. The full InChI is InChI=1S/C30H37NO3/c1-23-6-10-25(11-7-23)29(26-12-16-28(33-4)17-13-26)34-22-30(2)19-5-20-31(30)21-18-24-8-14-27(32-3)15-9-24/h6-17,29H,5,18-22H2,1-4H3/t29?,30-/m0/s1.
What are the key properties of (2S)-1-[2-(4-methoxyphenyl)ethyl]-2-[[(4-methoxyphenyl)-(4-methylphenyl)methoxy]methyl]-2-methylpyrrolidine?
(2S)-1-[2-(4-methoxyphenyl)ethyl]-2-[[(4-methoxyphenyl)-(4-methylphenyl)methoxy]methyl]-2-methylpyrrolidine has a molecular weight of 459.63 g/mol, XLogP of 6.22, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(4-methoxyphenyl)ethyl]-2-[[(4-methoxyphenyl)-(4-methylphenyl)methoxy]methyl]-2-methylpyrrolidine is sourced from PubChem (CID 142098078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).