methyl 2-[acetyl-[2-(4-cyanoanilino)-2-oxoethyl]amino]benzoate

C19H17N3O4 — CID 113176183

IUPACmethyl 2-[acetyl-[2-(4-cyanoanilino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N(CC(=O)Nc1ccc(C#N)cc1)C(C)=O
InChIInChI=1S/C19H17N3O4/c1-13(23)22(17-6-4-3-5-16(17)19(25)26-2)12-18(24)21-15-9-7-14(11-20)8-10-15/h3-10H,12H2,1-2H3,(H,21,24)
InChIKeyCTHUROCTZYEGFD-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.34
Rot. Bonds5

About methyl 2-[acetyl-[2-(4-cyanoanilino)-2-oxoethyl]amino]benzoate

methyl 2-[acetyl-[2-(4-cyanoanilino)-2-oxoethyl]amino]benzoate (PubChem CID 113176183) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is methyl 2-[acetyl-[2-(4-cyanoanilino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[acetyl-[2-(4-cyanoanilino)-2-oxoethyl]amino]benzoate
PubChem CID113176183
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Namemethyl 2-[acetyl-[2-(4-cyanoanilino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N(CC(=O)Nc1ccc(C#N)cc1)C(C)=O
InChIInChI=1S/C19H17N3O4/c1-13(23)22(17-6-4-3-5-16(17)19(25)26-2)12-18(24)21-15-9-7-14(11-20)8-10-15/h3-10H,12H2,1-2H3,(H,21,24)
InChIKeyCTHUROCTZYEGFD-UHFFFAOYSA-N
XLogP2.34
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[acetyl-[2-(4-fluoroanilino)-2-oxoethyl]amino]benzoate
CID 113176131
methyl 2-[acetyl-[2-(3,4-dichloroanilino)-2-oxoethyl]amino]benzoate
CID 113176174
methyl 3-[acetyl-[2-(4-cyanoanilino)-2-oxoethyl]amino]benzoate
CID 113176339
methyl 2-[acetyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]benzoate
CID 113176144
2-(N-acetyl-4-chloro-2,5-dimethoxyanilino)-N-(4-cyanophenyl)acetamide
CID 113180281
methyl 2-[[3-(4-acetamidoanilino)-3-oxopropyl]-acetylamino]benzoate
CID 113131308
methyl 2-[acetyl-[2-(2-fluoroanilino)-2-oxoethyl]amino]benzoate
CID 113176130
2-(N-acetyl-2-cyanoanilino)-N-phenylacetamide
CID 113180714
2-(N-acetyl-4-chloro-2-methoxy-5-methylanilino)-N-(4-cyanophenyl)acetamide
CID 113180390
2-(N-acetyl-2-cyanoanilino)-N-(4-ethoxyphenyl)acetamide
CID 113180757
methyl 2-[[2-(N-acetyl-2-ethoxycarbonylanilino)acetyl]amino]benzoate
CID 113180607
methyl 2-[acetyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]benzoate
CID 113176114

Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyl-[2-(4-cyanoanilino)-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 2-[acetyl-[2-(4-cyanoanilino)-2-oxoethyl]amino]benzoate (CID 113176183) is methyl 2-[acetyl-[2-(4-cyanoanilino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 2-[acetyl-[2-(4-cyanoanilino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 2-[acetyl-[2-(4-cyanoanilino)-2-oxoethyl]amino]benzoate is COC(=O)c1ccccc1N(CC(=O)Nc1ccc(C#N)cc1)C(C)=O.
What is the InChIKey of methyl 2-[acetyl-[2-(4-cyanoanilino)-2-oxoethyl]amino]benzoate?
The InChIKey is CTHUROCTZYEGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-13(23)22(17-6-4-3-5-16(17)19(25)26-2)12-18(24)21-15-9-7-14(11-20)8-10-15/h3-10H,12H2,1-2H3,(H,21,24).
What are the key properties of methyl 2-[acetyl-[2-(4-cyanoanilino)-2-oxoethyl]amino]benzoate?
methyl 2-[acetyl-[2-(4-cyanoanilino)-2-oxoethyl]amino]benzoate has a molecular weight of 351.36 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyl-[2-(4-cyanoanilino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 113176183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).