ethyl 2-[acetyl-[2-(3-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate

C21H22N2O6 — CID 113180608

IUPACethyl 2-[acetyl-[2-(3-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1N(CC(=O)Nc1cccc(C(=O)OC)c1)C(C)=O
InChIInChI=1S/C21H22N2O6/c1-4-29-21(27)17-10-5-6-11-18(17)23(14(2)24)13-19(25)22-16-9-7-8-15(12-16)20(26)28-3/h5-12H,4,13H2,1-3H3,(H,22,25)
InChIKeyUNNCEUFTTQYPKC-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.64
Rot. Bonds7

About ethyl 2-[acetyl-[2-(3-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate

ethyl 2-[acetyl-[2-(3-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate (PubChem CID 113180608) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is ethyl 2-[acetyl-[2-(3-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[acetyl-[2-(3-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate
PubChem CID113180608
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Nameethyl 2-[acetyl-[2-(3-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1N(CC(=O)Nc1cccc(C(=O)OC)c1)C(C)=O
InChIInChI=1S/C21H22N2O6/c1-4-29-21(27)17-10-5-6-11-18(17)23(14(2)24)13-19(25)22-16-9-7-8-15(12-16)20(26)28-3/h5-12H,4,13H2,1-3H3,(H,22,25)
InChIKeyUNNCEUFTTQYPKC-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 3-[[2-(N-acetyl-2-ethylanilino)acetyl]amino]benzoate
CID 113169158
methyl 3-[[2-(N-acetyl-2,3-dimethylanilino)acetyl]amino]benzoate
CID 113168964
methyl 2-[[2-(N-acetyl-2-ethoxycarbonylanilino)acetyl]amino]benzoate
CID 113180607
methyl 2-[acetyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]benzoate
CID 113176144
ethyl 2-[[3-(3-methoxycarbonylanilino)-3-oxopropanoyl]amino]benzoate
CID 108956352
methyl 3-[[2-[N-acetyl-4-(diethylamino)anilino]acetyl]amino]benzoate
CID 113176932
methyl 2-[acetyl-[2-(3,4-dichloroanilino)-2-oxoethyl]amino]benzoate
CID 113176174
methyl 2-[acetyl-[2-(4-fluoroanilino)-2-oxoethyl]amino]benzoate
CID 113176131
ethyl 2-[[2-(3-methoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108987542
methyl 4-[acetyl-[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate
CID 113176469
ethyl 3-[[2-(dimethylamino)acetyl]amino]benzoate;hydrochloride
CID 70000675
methyl 3-[[2-(N-acetyl-4-propan-2-ylanilino)acetyl]amino]benzoate
CID 113169884

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[acetyl-[2-(3-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate?
The IUPAC name of ethyl 2-[acetyl-[2-(3-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate (CID 113180608) is ethyl 2-[acetyl-[2-(3-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[acetyl-[2-(3-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for ethyl 2-[acetyl-[2-(3-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate is CCOC(=O)c1ccccc1N(CC(=O)Nc1cccc(C(=O)OC)c1)C(C)=O.
What is the InChIKey of ethyl 2-[acetyl-[2-(3-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate?
The InChIKey is UNNCEUFTTQYPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-4-29-21(27)17-10-5-6-11-18(17)23(14(2)24)13-19(25)22-16-9-7-8-15(12-16)20(26)28-3/h5-12H,4,13H2,1-3H3,(H,22,25).
What are the key properties of ethyl 2-[acetyl-[2-(3-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate?
ethyl 2-[acetyl-[2-(3-methoxycarbonylanilino)-2-oxoethyl]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 ethyl 2-[acetyl-[2-(3-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 113180608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).