ethyl 4-[2-hydroxy-3-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]propoxy]benzoate

C23H31NO7 — CID 24562430

IUPACethyl 4-[2-hydroxy-3-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]propoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(O)CN(C)Cc2ccc(OC)c(OC)c2OC)cc1
InChIInChI=1S/C23H31NO7/c1-6-30-23(26)16-7-10-19(11-8-16)31-15-18(25)14-24(2)13-17-9-12-20(27-3)22(29-5)21(17)28-4/h7-12,18,25H,6,13-15H2,1-5H3
InChIKeySHJXWZJQROUGLA-UHFFFAOYSA-N
MW433.50 g/mol
LogP2.76
Rot. Bonds12

About ethyl 4-[2-hydroxy-3-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]propoxy]benzoate

ethyl 4-[2-hydroxy-3-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]propoxy]benzoate (PubChem CID 24562430) has the molecular formula C23H31NO7 and a molecular weight of 433.50 g/mol. Its IUPAC name is ethyl 4-[2-hydroxy-3-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]propoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-hydroxy-3-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]propoxy]benzoate
PubChem CID24562430
Molecular FormulaC23H31NO7
Molecular Weight433.50 g/mol
Exact Mass433.21
IUPAC Nameethyl 4-[2-hydroxy-3-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]propoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(O)CN(C)Cc2ccc(OC)c(OC)c2OC)cc1
InChIInChI=1S/C23H31NO7/c1-6-30-23(26)16-7-10-19(11-8-16)31-15-18(25)14-24(2)13-17-9-12-20(27-3)22(29-5)21(17)28-4/h7-12,18,25H,6,13-15H2,1-5H3
InChIKeySHJXWZJQROUGLA-UHFFFAOYSA-N
XLogP2.76
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[2-hydroxy-3-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]propoxy]benzoate with MolForge

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Related Compounds

ethyl 4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methyl-methylamino]propoxy]benzoate
CID 41119766
methyl 4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate
CID 46664178
ethyl 4-[2-hydroxy-3-[methyl(pyridin-3-ylmethyl)amino]propoxy]benzoate
CID 42926568
ethyl 4-[2-hydroxy-3-[methyl(3-phenoxypropyl)amino]propoxy]benzoate
CID 55648671
ethyl 4-[(2S)-2-hydroxybutoxy]benzoate
CID 15106108
1-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol
CID 46798100
1-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-3-(4-methylphenoxy)propan-2-ol
CID 78820773
(2R)-1-[(2,3-dimethoxyphenyl)methyl-methylamino]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 31085223
(2R)-1-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-3-(4-methylphenoxy)propan-2-ol
CID 41324163
1-(4-fluorophenoxy)-3-[(2-methoxyphenyl)methyl-methylamino]propan-2-ol
CID 110877418
1-amino-3-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]propan-2-ol
CID 115121516
ethyl 4-[(2S)-3-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]-2-hydroxypropoxy]benzoate
CID 26007251

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-hydroxy-3-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]propoxy]benzoate?
The IUPAC name of ethyl 4-[2-hydroxy-3-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]propoxy]benzoate (CID 24562430) is ethyl 4-[2-hydroxy-3-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]propoxy]benzoate.
What is the SMILES notation for ethyl 4-[2-hydroxy-3-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]propoxy]benzoate?
The canonical SMILES for ethyl 4-[2-hydroxy-3-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]propoxy]benzoate is CCOC(=O)c1ccc(OCC(O)CN(C)Cc2ccc(OC)c(OC)c2OC)cc1.
What is the InChIKey of ethyl 4-[2-hydroxy-3-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]propoxy]benzoate?
The InChIKey is SHJXWZJQROUGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO7/c1-6-30-23(26)16-7-10-19(11-8-16)31-15-18(25)14-24(2)13-17-9-12-20(27-3)22(29-5)21(17)28-4/h7-12,18,25H,6,13-15H2,1-5H3.
What are the key properties of ethyl 4-[2-hydroxy-3-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]propoxy]benzoate?
ethyl 4-[2-hydroxy-3-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]propoxy]benzoate has a molecular weight of 433.50 g/mol, XLogP of 2.76, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-hydroxy-3-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]propoxy]benzoate is sourced from PubChem (CID 24562430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).