methyl 4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate

C21H27NO6 — CID 46664178

IUPACmethyl 4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(O)CN(C)Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H27NO6/c1-22(12-15-5-10-19(25-2)20(11-15)26-3)13-17(23)14-28-18-8-6-16(7-9-18)21(24)27-4/h5-11,17,23H,12-14H2,1-4H3
InChIKeyGNKXEJGAGUKJCM-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.36
Rot. Bonds10

About methyl 4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate

methyl 4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate (PubChem CID 46664178) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is methyl 4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate
PubChem CID46664178
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Namemethyl 4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(O)CN(C)Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H27NO6/c1-22(12-15-5-10-19(25-2)20(11-15)26-3)13-17(23)14-28-18-8-6-16(7-9-18)21(24)27-4/h5-11,17,23H,12-14H2,1-4H3
InChIKeyGNKXEJGAGUKJCM-UHFFFAOYSA-N
XLogP2.36
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate with MolForge

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Related Compounds

1-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 132778130
1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol
CID 110878823
1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]-3-phenoxypropan-2-ol
CID 132777879
1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl-methylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 132778982
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol
CID 55346663
methyl 4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethoxy]benzoate
CID 7965611
(2S)-1-(3-bromophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-methylamino]propan-2-ol
CID 26009134
1-(3-bromophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-methylamino]propan-2-ol
CID 17479987
methyl 4-[(3,4-dimethoxyphenyl)methoxy]benzoate
CID 15186062
ethyl 4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methyl-methylamino]propoxy]benzoate
CID 41119766
(2R)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-phenylphenoxy)propan-2-ol
CID 2508986
ethyl 4-[2-hydroxy-3-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]propoxy]benzoate
CID 24562430

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate?
The IUPAC name of methyl 4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate (CID 46664178) is methyl 4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate.
What is the SMILES notation for methyl 4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate?
The canonical SMILES for methyl 4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate is COC(=O)c1ccc(OCC(O)CN(C)Cc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of methyl 4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate?
The InChIKey is GNKXEJGAGUKJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6/c1-22(12-15-5-10-19(25-2)20(11-15)26-3)13-17(23)14-28-18-8-6-16(7-9-18)21(24)27-4/h5-11,17,23H,12-14H2,1-4H3.
What are the key properties of methyl 4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate?
methyl 4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate has a molecular weight of 389.45 g/mol, XLogP of 2.36, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate is sourced from PubChem (CID 46664178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).