ethyl 4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methyl-methylamino]propoxy]benzoate

C21H27NO5 — CID 41119766

IUPACethyl 4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methyl-methylamino]propoxy]benzoate
SMILESCCOC(=O)c1ccc(OC[C@@H](O)CN(C)Cc2cccc(OC)c2)cc1
InChIInChI=1S/C21H27NO5/c1-4-26-21(24)17-8-10-19(11-9-17)27-15-18(23)14-22(2)13-16-6-5-7-20(12-16)25-3/h5-12,18,23H,4,13-15H2,1-3H3/t18-/m0/s1
InChIKeyMJLSFIVNCXTTKG-SFHVURJKSA-N
MW373.45 g/mol
LogP2.74
Rot. Bonds10

About ethyl 4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methyl-methylamino]propoxy]benzoate

ethyl 4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methyl-methylamino]propoxy]benzoate (PubChem CID 41119766) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methyl-methylamino]propoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methyl-methylamino]propoxy]benzoate
PubChem CID41119766
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Nameethyl 4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methyl-methylamino]propoxy]benzoate
SMILESCCOC(=O)c1ccc(OC[C@@H](O)CN(C)Cc2cccc(OC)c2)cc1
InChIInChI=1S/C21H27NO5/c1-4-26-21(24)17-8-10-19(11-9-17)27-15-18(23)14-22(2)13-16-6-5-7-20(12-16)25-3/h5-12,18,23H,4,13-15H2,1-3H3/t18-/m0/s1
InChIKeyMJLSFIVNCXTTKG-SFHVURJKSA-N
XLogP2.74
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methyl-methylamino]propoxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[2-hydroxy-3-[methyl(pyridin-3-ylmethyl)amino]propoxy]benzoate
CID 42926568
ethyl 3-[3-[(3-cyanophenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate
CID 86931329
ethyl 3-hydroxy-4-[(3-methoxyphenyl)methyl-methylamino]butanoate
CID 82768923
ethyl 4-[2-hydroxy-3-[methyl(3-phenoxypropyl)amino]propoxy]benzoate
CID 55648671
ethyl 4-[2-hydroxy-3-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]propoxy]benzoate
CID 24562430
methyl 4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate
CID 46664178
1-[benzyl(methyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 110877486
4-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]benzamide
CID 109415224
(2S)-1-[(3-methoxyphenyl)methyl-methylamino]-3-propan-2-yloxypropan-2-ol
CID 95357888
3-[(3-methoxyphenyl)methyl-methylamino]propane-1,2-diol
CID 78907088
ethyl 4-[(2S)-2-hydroxybutoxy]benzoate
CID 15106108
1-(2,5-dichlorophenoxy)-3-[(3-methoxyphenyl)methyl-methylamino]propan-2-ol
CID 3891436

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methyl-methylamino]propoxy]benzoate?
The IUPAC name of ethyl 4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methyl-methylamino]propoxy]benzoate (CID 41119766) is ethyl 4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methyl-methylamino]propoxy]benzoate.
What is the SMILES notation for ethyl 4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methyl-methylamino]propoxy]benzoate?
The canonical SMILES for ethyl 4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methyl-methylamino]propoxy]benzoate is CCOC(=O)c1ccc(OC[C@@H](O)CN(C)Cc2cccc(OC)c2)cc1.
What is the InChIKey of ethyl 4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methyl-methylamino]propoxy]benzoate?
The InChIKey is MJLSFIVNCXTTKG-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27NO5/c1-4-26-21(24)17-8-10-19(11-9-17)27-15-18(23)14-22(2)13-16-6-5-7-20(12-16)25-3/h5-12,18,23H,4,13-15H2,1-3H3/t18-/m0/s1.
What are the key properties of ethyl 4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methyl-methylamino]propoxy]benzoate?
ethyl 4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methyl-methylamino]propoxy]benzoate has a molecular weight of 373.45 g/mol, XLogP of 2.74, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methyl-methylamino]propoxy]benzoate is sourced from PubChem (CID 41119766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).