1-[3-[4-[[[(2R)-3-(2-ethoxyphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one

C26H36N2O5 — CID 129457094

IUPAC1-[3-[4-[[[(2R)-3-(2-ethoxyphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
SMILESCCOc1ccccc1OC[C@H](O)CN(C)Cc1ccc(OCCCN2CCCC2=O)cc1
InChIInChI=1S/C26H36N2O5/c1-3-31-24-8-4-5-9-25(24)33-20-22(29)19-27(2)18-21-11-13-23(14-12-21)32-17-7-16-28-15-6-10-26(28)30/h4-5,8-9,11-14,22,29H,3,6-7,10,15-20H2,1-2H3/t22-/m1/s1
InChIKeyODNHSEGYRFOMSZ-JOCHJYFZSA-N
MW456.58 g/mol
LogP3.35
Rot. Bonds14

About 1-[3-[4-[[[(2R)-3-(2-ethoxyphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one

1-[3-[4-[[[(2R)-3-(2-ethoxyphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one (PubChem CID 129457094) has the molecular formula C26H36N2O5 and a molecular weight of 456.58 g/mol. Its IUPAC name is 1-[3-[4-[[[(2R)-3-(2-ethoxyphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[4-[[[(2R)-3-(2-ethoxyphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
PubChem CID129457094
Molecular FormulaC26H36N2O5
Molecular Weight456.58 g/mol
Exact Mass456.26
IUPAC Name1-[3-[4-[[[(2R)-3-(2-ethoxyphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
SMILESCCOc1ccccc1OC[C@H](O)CN(C)Cc1ccc(OCCCN2CCCC2=O)cc1
InChIInChI=1S/C26H36N2O5/c1-3-31-24-8-4-5-9-25(24)33-20-22(29)19-27(2)18-21-11-13-23(14-12-21)32-17-7-16-28-15-6-10-26(28)30/h4-5,8-9,11-14,22,29H,3,6-7,10,15-20H2,1-2H3/t22-/m1/s1
InChIKeyODNHSEGYRFOMSZ-JOCHJYFZSA-N
XLogP3.35
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-[[[(2R)-3-(2-ethoxyphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one
CID 129454168
1-[3-[4-[[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 129454854
1-[3-[4-[[[(2S)-3-cyclohexyloxy-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 129455458
1-[3-[4-[[[(2R)-2-hydroxy-3-indol-1-ylpropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 129458533
1-[2-[[3-(4-fluorophenoxy)-2-hydroxypropyl]-methylamino]ethyl]pyrrolidin-2-one
CID 111121945
1-[2-[4-[[[3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one
CID 132767291
1-[2-[[3-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]-4-methoxyphenyl]methylamino]ethyl]pyrrolidin-2-one
CID 25461165
1-[2-[4-[[[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one
CID 129456461
1-[3-[4-[[(3-carbazol-9-yl-2-hydroxypropyl)-(2-methoxyethyl)amino]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 132780840
1-[3-[4-[[(3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl)methyl-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 132779553
1-[2-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-methylamino]ethyl]pyrrolidin-2-one
CID 111122276
1-[benzyl(methyl)amino]-3-[4-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 72897099

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[[(2R)-3-(2-ethoxyphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[4-[[[(2R)-3-(2-ethoxyphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one (CID 129457094) is 1-[3-[4-[[[(2R)-3-(2-ethoxyphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[4-[[[(2R)-3-(2-ethoxyphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[4-[[[(2R)-3-(2-ethoxyphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one is CCOc1ccccc1OC[C@H](O)CN(C)Cc1ccc(OCCCN2CCCC2=O)cc1.
What is the InChIKey of 1-[3-[4-[[[(2R)-3-(2-ethoxyphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one?
The InChIKey is ODNHSEGYRFOMSZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H36N2O5/c1-3-31-24-8-4-5-9-25(24)33-20-22(29)19-27(2)18-21-11-13-23(14-12-21)32-17-7-16-28-15-6-10-26(28)30/h4-5,8-9,11-14,22,29H,3,6-7,10,15-20H2,1-2H3/t22-/m1/s1.
What are the key properties of 1-[3-[4-[[[(2R)-3-(2-ethoxyphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one?
1-[3-[4-[[[(2R)-3-(2-ethoxyphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one has a molecular weight of 456.58 g/mol, XLogP of 3.35, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[[[(2R)-3-(2-ethoxyphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one is sourced from PubChem (CID 129457094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).