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

C26H36N2O4 — CID 129454854

IUPAC1-[3-[4-[[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
SMILESCc1ccc(OC[C@H](O)CN(C)Cc2ccc(OCCCN3CCCC3=O)cc2)c(C)c1
InChIInChI=1S/C26H36N2O4/c1-20-7-12-25(21(2)16-20)32-19-23(29)18-27(3)17-22-8-10-24(11-9-22)31-15-5-14-28-13-4-6-26(28)30/h7-12,16,23,29H,4-6,13-15,17-19H2,1-3H3/t23-/m1/s1
InChIKeyGHYQEXOZEBUGPM-HSZRJFAPSA-N
MW440.58 g/mol
LogP3.57
Rot. Bonds12

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

1-[3-[4-[[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one (PubChem CID 129454854) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is 1-[3-[4-[[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[4-[[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
PubChem CID129454854
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Name1-[3-[4-[[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
SMILESCc1ccc(OC[C@H](O)CN(C)Cc2ccc(OCCCN3CCCC3=O)cc2)c(C)c1
InChIInChI=1S/C26H36N2O4/c1-20-7-12-25(21(2)16-20)32-19-23(29)18-27(3)17-22-8-10-24(11-9-22)31-15-5-14-28-13-4-6-26(28)30/h7-12,16,23,29H,4-6,13-15,17-19H2,1-3H3/t23-/m1/s1
InChIKeyGHYQEXOZEBUGPM-HSZRJFAPSA-N
XLogP3.57
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-[[[(2R)-3-(2-ethoxyphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 129457094
1-[3-[4-[[[(2S)-3-cyclohexyloxy-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 129455458
1-[2-[4-[[[(2R)-3-(2-ethoxyphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one
CID 129454168
(2S)-1-(2,4-dimethylphenoxy)-3-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl-methylamino]propan-2-ol
CID 129457349
1-[3-[4-[[[(2R)-2-hydroxy-3-indol-1-ylpropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 129458533
1-[2-[[3-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]-4-methoxyphenyl]methylamino]ethyl]pyrrolidin-2-one
CID 25461165
1-[2-[[3-(4-fluorophenoxy)-2-hydroxypropyl]-methylamino]ethyl]pyrrolidin-2-one
CID 111121945
1-(2,4-dimethylphenoxy)-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propan-2-ol
CID 110882133
1-[2-[4-[[[3-(2,3-dimethylindol-1-yl)-2-hydroxypropyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one
CID 132767291
1-[2-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-methylamino]ethyl]pyrrolidin-2-one
CID 111122276
1-(2,4-dimethylphenoxy)-3-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methyl-methylamino]propan-2-ol
CID 155992119
1-[3-(4-chloro-2-methylphenoxy)propyl]pyrrolidin-2-one
CID 94695701

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[4-[[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one (CID 129454854) is 1-[3-[4-[[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[4-[[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[4-[[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one is Cc1ccc(OC[C@H](O)CN(C)Cc2ccc(OCCCN3CCCC3=O)cc2)c(C)c1.
What is the InChIKey of 1-[3-[4-[[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one?
The InChIKey is GHYQEXOZEBUGPM-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-20-7-12-25(21(2)16-20)32-19-23(29)18-27(3)17-22-8-10-24(11-9-22)31-15-5-14-28-13-4-6-26(28)30/h7-12,16,23,29H,4-6,13-15,17-19H2,1-3H3/t23-/m1/s1.
What are the key properties of 1-[3-[4-[[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one?
1-[3-[4-[[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one has a molecular weight of 440.58 g/mol, XLogP of 3.57, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one is sourced from PubChem (CID 129454854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).