1-[2-[[3-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]-4-methoxyphenyl]methylamino]ethyl]pyrrolidin-2-one

C25H35N3O4 — CID 25461165

IUPAC1-[2-[[3-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]-4-methoxyphenyl]methylamino]ethyl]pyrrolidin-2-one
SMILESCOc1ccc(CNCCN2CCCC2=O)cc1OC[C@H](O)CN(C)Cc1ccccc1
InChIInChI=1S/C25H35N3O4/c1-27(17-20-7-4-3-5-8-20)18-22(29)19-32-24-15-21(10-11-23(24)31-2)16-26-12-14-28-13-6-9-25(28)30/h3-5,7-8,10-11,15,22,26,29H,6,9,12-14,16-19H2,1-2H3/t22-/m1/s1
InChIKeyMCUQVJAYHBNGPH-JOCHJYFZSA-N
MW441.57 g/mol
LogP2.28
Rot. Bonds13

About 1-[2-[[3-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]-4-methoxyphenyl]methylamino]ethyl]pyrrolidin-2-one

1-[2-[[3-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]-4-methoxyphenyl]methylamino]ethyl]pyrrolidin-2-one (PubChem CID 25461165) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is 1-[2-[[3-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]-4-methoxyphenyl]methylamino]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[[3-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]-4-methoxyphenyl]methylamino]ethyl]pyrrolidin-2-one
PubChem CID25461165
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Name1-[2-[[3-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]-4-methoxyphenyl]methylamino]ethyl]pyrrolidin-2-one
SMILESCOc1ccc(CNCCN2CCCC2=O)cc1OC[C@H](O)CN(C)Cc1ccccc1
InChIInChI=1S/C25H35N3O4/c1-27(17-20-7-4-3-5-8-20)18-22(29)19-32-24-15-21(10-11-23(24)31-2)16-26-12-14-28-13-6-9-25(28)30/h3-5,7-8,10-11,15,22,26,29H,6,9,12-14,16-19H2,1-2H3/t22-/m1/s1
InChIKeyMCUQVJAYHBNGPH-JOCHJYFZSA-N
XLogP2.28
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-[[3-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]-4-methoxyphenyl]methylamino]ethyl]pyrrolidin-2-one with MolForge

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Related Compounds

1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-pyrrolidin-1-ylpropylamino)methyl]phenoxy]propan-2-ol
CID 45215278
(2S)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-methylsulfanylpropylamino)methyl]phenoxy]propan-2-ol
CID 26408578
(2R)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-methylsulfanylpropylamino)methyl]phenoxy]propan-2-ol
CID 26408580
1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol
CID 45242008
1-[benzyl(methyl)amino]-3-[5-[(cyclopropylmethylamino)methyl]-2-methoxyphenoxy]propan-2-ol
CID 45249548
1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol
CID 45210391
1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenoxy]propan-2-ol
CID 45243107
(2R)-1-[benzyl(methyl)amino]-3-[5-[(cyclobutylamino)methyl]-2-methoxyphenoxy]propan-2-ol
CID 25282788
(2S)-1-[benzyl(methyl)amino]-3-[5-[(cyclobutylamino)methyl]-2-methoxyphenoxy]propan-2-ol
CID 25282784
1-[benzyl(methyl)amino]-3-[2-methoxy-5-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 45230857
(2R)-1-[benzyl(methyl)amino]-3-[5-[(dimethylamino)methyl]-2-methoxyphenoxy]propan-2-ol
CID 42511734
1-[2-[4-[[[(2R)-3-(2-ethoxyphenoxy)-2-hydroxypropyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one
CID 129454168

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]-4-methoxyphenyl]methylamino]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[[3-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]-4-methoxyphenyl]methylamino]ethyl]pyrrolidin-2-one (CID 25461165) is 1-[2-[[3-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]-4-methoxyphenyl]methylamino]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[[3-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]-4-methoxyphenyl]methylamino]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[[3-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]-4-methoxyphenyl]methylamino]ethyl]pyrrolidin-2-one is COc1ccc(CNCCN2CCCC2=O)cc1OC[C@H](O)CN(C)Cc1ccccc1.
What is the InChIKey of 1-[2-[[3-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]-4-methoxyphenyl]methylamino]ethyl]pyrrolidin-2-one?
The InChIKey is MCUQVJAYHBNGPH-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-27(17-20-7-4-3-5-8-20)18-22(29)19-32-24-15-21(10-11-23(24)31-2)16-26-12-14-28-13-6-9-25(28)30/h3-5,7-8,10-11,15,22,26,29H,6,9,12-14,16-19H2,1-2H3/t22-/m1/s1.
What are the key properties of 1-[2-[[3-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]-4-methoxyphenyl]methylamino]ethyl]pyrrolidin-2-one?
1-[2-[[3-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]-4-methoxyphenyl]methylamino]ethyl]pyrrolidin-2-one has a molecular weight of 441.57 g/mol, XLogP of 2.28, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropoxy]-4-methoxyphenyl]methylamino]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 25461165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).