ethyl 2-[[2-[[(1S)-1-(4-hydroxyphenyl)ethyl]-methylamino]acetyl]amino]benzoate

C20H24N2O4 — CID 97100294

IUPACethyl 2-[[2-[[(1S)-1-(4-hydroxyphenyl)ethyl]-methylamino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN(C)[C@@H](C)c1ccc(O)cc1
InChIInChI=1S/C20H24N2O4/c1-4-26-20(25)17-7-5-6-8-18(17)21-19(24)13-22(3)14(2)15-9-11-16(23)12-10-15/h5-12,14,23H,4,13H2,1-3H3,(H,21,24)/t14-/m0/s1
InChIKeyWJNAAGGYUZOOEK-AWEZNQCLSA-N
MW356.42 g/mol
LogP3.20
Rot. Bonds7

About ethyl 2-[[2-[[(1S)-1-(4-hydroxyphenyl)ethyl]-methylamino]acetyl]amino]benzoate

ethyl 2-[[2-[[(1S)-1-(4-hydroxyphenyl)ethyl]-methylamino]acetyl]amino]benzoate (PubChem CID 97100294) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is ethyl 2-[[2-[[(1S)-1-(4-hydroxyphenyl)ethyl]-methylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[[(1S)-1-(4-hydroxyphenyl)ethyl]-methylamino]acetyl]amino]benzoate
PubChem CID97100294
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Nameethyl 2-[[2-[[(1S)-1-(4-hydroxyphenyl)ethyl]-methylamino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN(C)[C@@H](C)c1ccc(O)cc1
InChIInChI=1S/C20H24N2O4/c1-4-26-20(25)17-7-5-6-8-18(17)21-19(24)13-22(3)14(2)15-9-11-16(23)12-10-15/h5-12,14,23H,4,13H2,1-3H3,(H,21,24)/t14-/m0/s1
InChIKeyWJNAAGGYUZOOEK-AWEZNQCLSA-N
XLogP3.20
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[2-[[(1S)-1-(4-hydroxyphenyl)ethyl]-methylamino]acetyl]amino]benzoate with MolForge

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Related Compounds

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CID 18124855
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ethyl 2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 682452
ethyl 2-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]benzoate
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CID 28712736
ethyl 2-[[2-(2-propan-2-ylanilino)acetyl]amino]benzoate
CID 42069343
ethyl 2-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate
CID 113147638
methyl 2-[[2-(N-acetyl-2-ethoxycarbonylanilino)acetyl]amino]benzoate
CID 113180607
ethyl 2-[[2-[acetyl(prop-2-enyl)amino]acetyl]amino]benzoate
CID 84570057
ethyl 2-[1-(dimethylamino)ethyl]benzoate
CID 67415343
ethyl 2-[[2-[[(1S)-1-(3-hydroxy-4-methoxyphenyl)-2-methoxy-2-oxoethyl]amino]acetyl]amino]benzoate
CID 99785580

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[(1S)-1-(4-hydroxyphenyl)ethyl]-methylamino]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[[(1S)-1-(4-hydroxyphenyl)ethyl]-methylamino]acetyl]amino]benzoate (CID 97100294) is ethyl 2-[[2-[[(1S)-1-(4-hydroxyphenyl)ethyl]-methylamino]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[[(1S)-1-(4-hydroxyphenyl)ethyl]-methylamino]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[[(1S)-1-(4-hydroxyphenyl)ethyl]-methylamino]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CN(C)[C@@H](C)c1ccc(O)cc1.
What is the InChIKey of ethyl 2-[[2-[[(1S)-1-(4-hydroxyphenyl)ethyl]-methylamino]acetyl]amino]benzoate?
The InChIKey is WJNAAGGYUZOOEK-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-4-26-20(25)17-7-5-6-8-18(17)21-19(24)13-22(3)14(2)15-9-11-16(23)12-10-15/h5-12,14,23H,4,13H2,1-3H3,(H,21,24)/t14-/m0/s1.
What are the key properties of ethyl 2-[[2-[[(1S)-1-(4-hydroxyphenyl)ethyl]-methylamino]acetyl]amino]benzoate?
ethyl 2-[[2-[[(1S)-1-(4-hydroxyphenyl)ethyl]-methylamino]acetyl]amino]benzoate has a molecular weight of 356.42 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[(1S)-1-(4-hydroxyphenyl)ethyl]-methylamino]acetyl]amino]benzoate is sourced from PubChem (CID 97100294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).