methyl 3-[acetyl-[2-(4-cyanoanilino)-2-oxoethyl]amino]benzoate

C19H17N3O4 — CID 113176339

IUPACmethyl 3-[acetyl-[2-(4-cyanoanilino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1cccc(N(CC(=O)Nc2ccc(C#N)cc2)C(C)=O)c1
InChIInChI=1S/C19H17N3O4/c1-13(23)22(17-5-3-4-15(10-17)19(25)26-2)12-18(24)21-16-8-6-14(11-20)7-9-16/h3-10H,12H2,1-2H3,(H,21,24)
InChIKeyDWLPEUWPKHRRPS-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.34
Rot. Bonds5

About methyl 3-[acetyl-[2-(4-cyanoanilino)-2-oxoethyl]amino]benzoate

methyl 3-[acetyl-[2-(4-cyanoanilino)-2-oxoethyl]amino]benzoate (PubChem CID 113176339) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is methyl 3-[acetyl-[2-(4-cyanoanilino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[acetyl-[2-(4-cyanoanilino)-2-oxoethyl]amino]benzoate
PubChem CID113176339
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Namemethyl 3-[acetyl-[2-(4-cyanoanilino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1cccc(N(CC(=O)Nc2ccc(C#N)cc2)C(C)=O)c1
InChIInChI=1S/C19H17N3O4/c1-13(23)22(17-5-3-4-15(10-17)19(25)26-2)12-18(24)21-16-8-6-14(11-20)7-9-16/h3-10H,12H2,1-2H3,(H,21,24)
InChIKeyDWLPEUWPKHRRPS-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 3-[acetyl-[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate
CID 113176290
methyl 3-[acetyl-[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate
CID 113176285
methyl 3-[acetyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
CID 113176312
methyl 4-[[2-(N-acetyl-3-chloroanilino)acetyl]amino]benzoate
CID 113171429
methyl 2-[acetyl-[2-(4-cyanoanilino)-2-oxoethyl]amino]benzoate
CID 113176183
2-(N-acetyl-3-cyanoanilino)-N-(4-tert-butylphenyl)acetamide
CID 113180933
2-(N-acetyl-3,4-difluoroanilino)-N-(4-cyanophenyl)acetamide
CID 113181733
methyl 3-[[2-[N-acetyl-4-(diethylamino)anilino]acetyl]amino]benzoate
CID 113176932
2-(N-acetyl-3-cyanoanilino)-N-(3,4-dimethylphenyl)acetamide
CID 113180919
2-(N,3-diacetylanilino)-N-phenylacetamide
CID 113175453
2-(N-acetyl-4-cyanoanilino)-N-(4-tert-butylphenyl)acetamide
CID 113181129
methyl 3-[[3-(4-cyanoanilino)-3-oxopropyl]amino]benzoate
CID 109041463

Frequently Asked Questions

What is the IUPAC name of methyl 3-[acetyl-[2-(4-cyanoanilino)-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 3-[acetyl-[2-(4-cyanoanilino)-2-oxoethyl]amino]benzoate (CID 113176339) is methyl 3-[acetyl-[2-(4-cyanoanilino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 3-[acetyl-[2-(4-cyanoanilino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 3-[acetyl-[2-(4-cyanoanilino)-2-oxoethyl]amino]benzoate is COC(=O)c1cccc(N(CC(=O)Nc2ccc(C#N)cc2)C(C)=O)c1.
What is the InChIKey of methyl 3-[acetyl-[2-(4-cyanoanilino)-2-oxoethyl]amino]benzoate?
The InChIKey is DWLPEUWPKHRRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-13(23)22(17-5-3-4-15(10-17)19(25)26-2)12-18(24)21-16-8-6-14(11-20)7-9-16/h3-10H,12H2,1-2H3,(H,21,24).
What are the key properties of methyl 3-[acetyl-[2-(4-cyanoanilino)-2-oxoethyl]amino]benzoate?
methyl 3-[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 3-[acetyl-[2-(4-cyanoanilino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 113176339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).