2-[[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methyl-methylamino]-N-methylacetamide

C23H31N3O3 — CID 97279494

IUPAC2-[[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methyl-methylamino]-N-methylacetamide
SMILESCNC(=O)CN(C)Cc1ccccc1OC[C@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C23H31N3O3/c1-24-23(28)16-25(2)13-20-9-5-6-10-22(20)29-17-21(27)15-26-12-11-18-7-3-4-8-19(18)14-26/h3-10,21,27H,11-17H2,1-2H3,(H,24,28)/t21-/m1/s1
InChIKeyJHPMNSQYBPSIHU-OAQYLSRUSA-N
MW397.52 g/mol
LogP1.66
Rot. Bonds9

About 2-[[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methyl-methylamino]-N-methylacetamide

2-[[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methyl-methylamino]-N-methylacetamide (PubChem CID 97279494) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-[[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methyl-methylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methyl-methylamino]-N-methylacetamide
PubChem CID97279494
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name2-[[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methyl-methylamino]-N-methylacetamide
SMILESCNC(=O)CN(C)Cc1ccccc1OC[C@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C23H31N3O3/c1-24-23(28)16-25(2)13-20-9-5-6-10-22(20)29-17-21(27)15-26-12-11-18-7-3-4-8-19(18)14-26/h3-10,21,27H,11-17H2,1-2H3,(H,24,28)/t21-/m1/s1
InChIKeyJHPMNSQYBPSIHU-OAQYLSRUSA-N
XLogP1.66
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methyl-methylamino]-N-methylacetamide with MolForge

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Related Compounds

N-[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]acetamide
CID 97243371
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 40840925
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 40840923
2-[[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]propane-1,3-diol
CID 45200143
(2S)-1-[2-[(cyclopropylmethylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 25298412
2-[[2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl]methyl-methylamino]-N-methylacetamide
CID 72869934
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol
CID 72898537
(2R)-1-[2-[[benzyl(methyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 25377026
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 878808
2-[[3-[(2R)-3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl-methylamino]-N-methylacetamide
CID 97273675
3-[2-[[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]-1,3-oxazolidin-2-one
CID 45210908
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,5-dimethylphenoxy)propan-2-ol chloride
CID 21237529

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methyl-methylamino]-N-methylacetamide?
The IUPAC name of 2-[[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methyl-methylamino]-N-methylacetamide (CID 97279494) is 2-[[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methyl-methylamino]-N-methylacetamide.
What is the SMILES notation for 2-[[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methyl-methylamino]-N-methylacetamide?
The canonical SMILES for 2-[[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methyl-methylamino]-N-methylacetamide is CNC(=O)CN(C)Cc1ccccc1OC[C@H](O)CN1CCc2ccccc2C1.
What is the InChIKey of 2-[[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methyl-methylamino]-N-methylacetamide?
The InChIKey is JHPMNSQYBPSIHU-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-24-23(28)16-25(2)13-20-9-5-6-10-22(20)29-17-21(27)15-26-12-11-18-7-3-4-8-19(18)14-26/h3-10,21,27H,11-17H2,1-2H3,(H,24,28)/t21-/m1/s1.
What are the key properties of 2-[[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methyl-methylamino]-N-methylacetamide?
2-[[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methyl-methylamino]-N-methylacetamide has a molecular weight of 397.52 g/mol, XLogP of 1.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methyl-methylamino]-N-methylacetamide is sourced from PubChem (CID 97279494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).