methyl (2S)-2-ethoxy-3-[4-[3-(methylaminomethyl)phenyl]phenyl]propanoate

C20H25NO3 — CID 86588727

IUPACmethyl (2S)-2-ethoxy-3-[4-[3-(methylaminomethyl)phenyl]phenyl]propanoate
SMILESCCO[C@@H](Cc1ccc(-c2cccc(CNC)c2)cc1)C(=O)OC
InChIInChI=1S/C20H25NO3/c1-4-24-19(20(22)23-3)13-15-8-10-17(11-9-15)18-7-5-6-16(12-18)14-21-2/h5-12,19,21H,4,13-14H2,1-3H3/t19-/m0/s1
InChIKeyFGNWYHWXXOYCMV-IBGZPJMESA-N
MW327.42 g/mol
LogP3.19
Rot. Bonds8

About methyl (2S)-2-ethoxy-3-[4-[3-(methylaminomethyl)phenyl]phenyl]propanoate

methyl (2S)-2-ethoxy-3-[4-[3-(methylaminomethyl)phenyl]phenyl]propanoate (PubChem CID 86588727) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is methyl (2S)-2-ethoxy-3-[4-[3-(methylaminomethyl)phenyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-ethoxy-3-[4-[3-(methylaminomethyl)phenyl]phenyl]propanoate
PubChem CID86588727
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Namemethyl (2S)-2-ethoxy-3-[4-[3-(methylaminomethyl)phenyl]phenyl]propanoate
SMILESCCO[C@@H](Cc1ccc(-c2cccc(CNC)c2)cc1)C(=O)OC
InChIInChI=1S/C20H25NO3/c1-4-24-19(20(22)23-3)13-15-8-10-17(11-9-15)18-7-5-6-16(12-18)14-21-2/h5-12,19,21H,4,13-14H2,1-3H3/t19-/m0/s1
InChIKeyFGNWYHWXXOYCMV-IBGZPJMESA-N
XLogP3.19
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 11712174
(2S,3R)-2-ethoxy-3-hydroxy-3-[4-[3-(methylaminomethyl)phenyl]phenyl]propanoic acid
CID 20803347
methyl (2S)-2-(cyclopropylmethoxy)-3-[4-[3-(methylamino)phenyl]phenyl]propanoate
CID 67304613
2-ethoxy-3-[4-[3-[(2-methyloctanoylamino)methyl]phenyl]phenyl]propanoic acid
CID 22341475
2-ethoxy-3-[4-[3-[methyl(propylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 67304943
methyl (2S)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenylmethoxypropanoate
CID 67304752
[3-[3-(methylaminomethyl)phenyl]phenyl]methanamine
CID 58788121
(2S)-2-ethoxy-3-[4-[3-[methyl(prop-2-enylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 11689473
ethyl 2-amino-3-[4-[3-(methylamino)phenyl]phenyl]propanoate
CID 91249652
[3-[4-[3-(2-butanoylhydrazinyl)-2-ethoxy-3-oxopropyl]phenyl]phenyl]methyl-methylcarbamic acid
CID 91406190
2-ethoxy-3-phenylpropanoic acid
CID 54403311
1-[3-(4-methoxy-3-methylphenyl)phenyl]-N-methylmethanamine
CID 61034321

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-ethoxy-3-[4-[3-(methylaminomethyl)phenyl]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-ethoxy-3-[4-[3-(methylaminomethyl)phenyl]phenyl]propanoate (CID 86588727) is methyl (2S)-2-ethoxy-3-[4-[3-(methylaminomethyl)phenyl]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-ethoxy-3-[4-[3-(methylaminomethyl)phenyl]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-ethoxy-3-[4-[3-(methylaminomethyl)phenyl]phenyl]propanoate is CCO[C@@H](Cc1ccc(-c2cccc(CNC)c2)cc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-ethoxy-3-[4-[3-(methylaminomethyl)phenyl]phenyl]propanoate?
The InChIKey is FGNWYHWXXOYCMV-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25NO3/c1-4-24-19(20(22)23-3)13-15-8-10-17(11-9-15)18-7-5-6-16(12-18)14-21-2/h5-12,19,21H,4,13-14H2,1-3H3/t19-/m0/s1.
What are the key properties of methyl (2S)-2-ethoxy-3-[4-[3-(methylaminomethyl)phenyl]phenyl]propanoate?
methyl (2S)-2-ethoxy-3-[4-[3-(methylaminomethyl)phenyl]phenyl]propanoate has a molecular weight of 327.42 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-ethoxy-3-[4-[3-(methylaminomethyl)phenyl]phenyl]propanoate is sourced from PubChem (CID 86588727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).