methyl 2-[[2-(N-acetyl-2-ethoxycarbonylanilino)acetyl]amino]benzoate

C21H22N2O6 — CID 113180607

IUPACmethyl 2-[[2-(N-acetyl-2-ethoxycarbonylanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1N(CC(=O)Nc1ccccc1C(=O)OC)C(C)=O
InChIInChI=1S/C21H22N2O6/c1-4-29-21(27)16-10-6-8-12-18(16)23(14(2)24)13-19(25)22-17-11-7-5-9-15(17)20(26)28-3/h5-12H,4,13H2,1-3H3,(H,22,25)
InChIKeyLZMFBWKDWBZPQJ-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.64
Rot. Bonds7

About methyl 2-[[2-(N-acetyl-2-ethoxycarbonylanilino)acetyl]amino]benzoate

methyl 2-[[2-(N-acetyl-2-ethoxycarbonylanilino)acetyl]amino]benzoate (PubChem CID 113180607) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is methyl 2-[[2-(N-acetyl-2-ethoxycarbonylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(N-acetyl-2-ethoxycarbonylanilino)acetyl]amino]benzoate
PubChem CID113180607
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Namemethyl 2-[[2-(N-acetyl-2-ethoxycarbonylanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1N(CC(=O)Nc1ccccc1C(=O)OC)C(C)=O
InChIInChI=1S/C21H22N2O6/c1-4-29-21(27)16-10-6-8-12-18(16)23(14(2)24)13-19(25)22-17-11-7-5-9-15(17)20(26)28-3/h5-12H,4,13H2,1-3H3,(H,22,25)
InChIKeyLZMFBWKDWBZPQJ-UHFFFAOYSA-N
XLogP2.64
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[acetyl-[2-(2-fluoroanilino)-2-oxoethyl]amino]benzoate
CID 113176130
ethyl 2-[acetyl-[2-(3-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate
CID 113180608
methyl 2-[acetyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]benzoate
CID 113176114
ethyl 2-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate
CID 109010102
ethyl 2-[acetyl-[3-(2-ethylanilino)-3-oxopropyl]amino]benzoate
CID 113134619
ethyl 2-[[2-[acetyl(propan-2-yl)amino]acetyl]amino]benzoate
CID 113158287
methyl 2-[acetyl-[2-(4-fluoroanilino)-2-oxoethyl]amino]benzoate
CID 113176131
methyl 2-[[2-[acetyl(quinolin-8-yl)amino]acetyl]amino]benzoate
CID 113178761
methyl 2-[[2-(2-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108501747
methyl 2-[acetyl-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]amino]benzoate
CID 113176142
ethyl 2-(propanoylamino)benzoate
CID 4190428
ethyl 2-[3-(N-acetyl-2,4-dimethylanilino)propanoylamino]benzoate
CID 113124278

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(N-acetyl-2-ethoxycarbonylanilino)acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(N-acetyl-2-ethoxycarbonylanilino)acetyl]amino]benzoate (CID 113180607) is methyl 2-[[2-(N-acetyl-2-ethoxycarbonylanilino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(N-acetyl-2-ethoxycarbonylanilino)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(N-acetyl-2-ethoxycarbonylanilino)acetyl]amino]benzoate is CCOC(=O)c1ccccc1N(CC(=O)Nc1ccccc1C(=O)OC)C(C)=O.
What is the InChIKey of methyl 2-[[2-(N-acetyl-2-ethoxycarbonylanilino)acetyl]amino]benzoate?
The InChIKey is LZMFBWKDWBZPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-4-29-21(27)16-10-6-8-12-18(16)23(14(2)24)13-19(25)22-17-11-7-5-9-15(17)20(26)28-3/h5-12H,4,13H2,1-3H3,(H,22,25).
What are the key properties of methyl 2-[[2-(N-acetyl-2-ethoxycarbonylanilino)acetyl]amino]benzoate?
methyl 2-[[2-(N-acetyl-2-ethoxycarbonylanilino)acetyl]amino]benzoate has a molecular weight of 398.42 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(N-acetyl-2-ethoxycarbonylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 113180607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).