1-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl]-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-3-ol

C25H36N2O5 — CID 132779313

IUPAC1-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl]-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-3-ol
SMILESCOc1ccc(CN(C)CC2(O)CCN(Cc3ccc(OCCOCCO)cc3)C2)cc1
InChIInChI=1S/C25H36N2O5/c1-26(17-21-3-7-23(30-2)8-4-21)19-25(29)11-12-27(20-25)18-22-5-9-24(10-6-22)32-16-15-31-14-13-28/h3-10,28-29H,11-20H2,1-2H3
InChIKeyQWTWSALFFQAFQO-UHFFFAOYSA-N
MW444.57 g/mol
LogP2.15
Rot. Bonds13

About 1-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl]-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-3-ol

1-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl]-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-3-ol (PubChem CID 132779313) has the molecular formula C25H36N2O5 and a molecular weight of 444.57 g/mol. Its IUPAC name is 1-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl]-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl]-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-3-ol
PubChem CID132779313
Molecular FormulaC25H36N2O5
Molecular Weight444.57 g/mol
Exact Mass444.26
IUPAC Name1-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl]-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-3-ol
SMILESCOc1ccc(CN(C)CC2(O)CCN(Cc3ccc(OCCOCCO)cc3)C2)cc1
InChIInChI=1S/C25H36N2O5/c1-26(17-21-3-7-23(30-2)8-4-21)19-25(29)11-12-27(20-25)18-22-5-9-24(10-6-22)32-16-15-31-14-13-28/h3-10,28-29H,11-20H2,1-2H3
InChIKeyQWTWSALFFQAFQO-UHFFFAOYSA-N
XLogP2.15
TPSA74.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-3-ol
CID 132778938
3-[[(4-methoxyphenyl)methyl-methylamino]methyl]-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidin-3-ol
CID 132779151
2-[2-[(4-methoxyphenyl)methyl-methylamino]ethoxy]ethanol
CID 61417751
(3R)-3-[[[4-[2-(dimethylamino)ethoxy]phenyl]methyl-methylamino]methyl]-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-3-ol
CID 129458535
(3S)-3-(hydroxymethyl)-1-[[4-(2-phenylethoxy)phenyl]methyl]pyrrolidin-3-ol
CID 99957922
[(3S)-3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 124947723
1-[6-(dimethylamino)pyrimidin-4-yl]-3-[[methyl-[[4-(2-pyrazol-1-ylethoxy)phenyl]methyl]amino]methyl]pyrrolidin-3-ol
CID 132779508
2-[4-[[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]phenoxy]ethanol
CID 42463612
(3S)-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-3-ol
CID 95804626
[3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 127245257
(3S)-1-benzyl-3-[[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]pyrrolidin-3-ol
CID 124620280
(2R)-1-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl-methylamino]-3-indol-1-ylpropan-2-ol
CID 129457750

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl]-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-3-ol?
The IUPAC name of 1-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl]-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-3-ol (CID 132779313) is 1-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl]-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl]-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl]-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-3-ol is COc1ccc(CN(C)CC2(O)CCN(Cc3ccc(OCCOCCO)cc3)C2)cc1.
What is the InChIKey of 1-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl]-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-3-ol?
The InChIKey is QWTWSALFFQAFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O5/c1-26(17-21-3-7-23(30-2)8-4-21)19-25(29)11-12-27(20-25)18-22-5-9-24(10-6-22)32-16-15-31-14-13-28/h3-10,28-29H,11-20H2,1-2H3.
What are the key properties of 1-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl]-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-3-ol?
1-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl]-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-3-ol has a molecular weight of 444.57 g/mol, XLogP of 2.15, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl]-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 132779313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).