methyl 2-[[3-(4-cyanophenoxy)-2-hydroxypropyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate

C22H26N2O6 — CID 47548905

IUPACmethyl 2-[[3-(4-cyanophenoxy)-2-hydroxypropyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate
SMILESCOC(=O)CN(Cc1cc(OC)cc(OC)c1)CC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C22H26N2O6/c1-27-20-8-17(9-21(10-20)28-2)12-24(14-22(26)29-3)13-18(25)15-30-19-6-4-16(11-23)5-7-19/h4-10,18,25H,12-15H2,1-3H3
InChIKeyXWQXCRGGSXTMTD-UHFFFAOYSA-N
MW414.46 g/mol
LogP1.99
Rot. Bonds11

About methyl 2-[[3-(4-cyanophenoxy)-2-hydroxypropyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate

methyl 2-[[3-(4-cyanophenoxy)-2-hydroxypropyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate (PubChem CID 47548905) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is methyl 2-[[3-(4-cyanophenoxy)-2-hydroxypropyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-(4-cyanophenoxy)-2-hydroxypropyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate
PubChem CID47548905
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Namemethyl 2-[[3-(4-cyanophenoxy)-2-hydroxypropyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate
SMILESCOC(=O)CN(Cc1cc(OC)cc(OC)c1)CC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C22H26N2O6/c1-27-20-8-17(9-21(10-20)28-2)12-24(14-22(26)29-3)13-18(25)15-30-19-6-4-16(11-23)5-7-19/h4-10,18,25H,12-15H2,1-3H3
InChIKeyXWQXCRGGSXTMTD-UHFFFAOYSA-N
XLogP1.99
TPSA101.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[3-(4-cyanophenoxy)-2-hydroxypropyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate with MolForge

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Related Compounds

(2S)-1-[(3,5-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-3-phenoxypropan-2-ol
CID 93160404
2-[[3-(4-cyanophenoxy)-2-hydroxypropyl]-ethylamino]-N-(2-methoxyphenyl)acetamide
CID 42926027
1-[benzyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 132585802
methyl 2-[[3-(2-cyanoanilino)-3-oxopropyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate
CID 56526040
methyl 2-[(2-cyano-4-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 63880461
4-[2-hydroxy-3-[methyl-[(4-methylphenyl)methyl]amino]propoxy]benzonitrile
CID 51160351
(2S)-1-[(4-methoxyphenyl)methyl-propylamino]-3-phenoxypropan-2-ol
CID 93160592
1-[(4-methoxyphenyl)methyl-propylamino]-3-phenoxypropan-2-ol
CID 24717288
methyl 2-[(2,3-difluorophenyl)methyl-[(3,5-dimethoxyphenyl)methyl]amino]acetate
CID 47548923
4-[2-hydroxy-3-[methyl(propyl)amino]propoxy]benzonitrile
CID 43289032
4-[3-[ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]amino]-2-hydroxypropoxy]benzonitrile
CID 55377753
1-[benzyl-[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]-3-(3-methoxyphenoxy)propan-2-ol
CID 132585804

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(4-cyanophenoxy)-2-hydroxypropyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate?
The IUPAC name of methyl 2-[[3-(4-cyanophenoxy)-2-hydroxypropyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate (CID 47548905) is methyl 2-[[3-(4-cyanophenoxy)-2-hydroxypropyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate.
What is the SMILES notation for methyl 2-[[3-(4-cyanophenoxy)-2-hydroxypropyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate?
The canonical SMILES for methyl 2-[[3-(4-cyanophenoxy)-2-hydroxypropyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate is COC(=O)CN(Cc1cc(OC)cc(OC)c1)CC(O)COc1ccc(C#N)cc1.
What is the InChIKey of methyl 2-[[3-(4-cyanophenoxy)-2-hydroxypropyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate?
The InChIKey is XWQXCRGGSXTMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-27-20-8-17(9-21(10-20)28-2)12-24(14-22(26)29-3)13-18(25)15-30-19-6-4-16(11-23)5-7-19/h4-10,18,25H,12-15H2,1-3H3.
What are the key properties of methyl 2-[[3-(4-cyanophenoxy)-2-hydroxypropyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate?
methyl 2-[[3-(4-cyanophenoxy)-2-hydroxypropyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate has a molecular weight of 414.46 g/mol, XLogP of 1.99, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(4-cyanophenoxy)-2-hydroxypropyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate is sourced from PubChem (CID 47548905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).