ethyl 4-[3-(3-cyanoanilino)propanoylamino]benzoate

C19H19N3O3 — CID 109042440

IUPACethyl 4-[3-(3-cyanoanilino)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCNc2cccc(C#N)c2)cc1
InChIInChI=1S/C19H19N3O3/c1-2-25-19(24)15-6-8-16(9-7-15)22-18(23)10-11-21-17-5-3-4-14(12-17)13-20/h3-9,12,21H,2,10-11H2,1H3,(H,22,23)
InChIKeyWKQNYBCZJHJMMG-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.18
Rot. Bonds7

About ethyl 4-[3-(3-cyanoanilino)propanoylamino]benzoate

ethyl 4-[3-(3-cyanoanilino)propanoylamino]benzoate (PubChem CID 109042440) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is ethyl 4-[3-(3-cyanoanilino)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(3-cyanoanilino)propanoylamino]benzoate
PubChem CID109042440
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Nameethyl 4-[3-(3-cyanoanilino)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCNc2cccc(C#N)c2)cc1
InChIInChI=1S/C19H19N3O3/c1-2-25-19(24)15-6-8-16(9-7-15)22-18(23)10-11-21-17-5-3-4-14(12-17)13-20/h3-9,12,21H,2,10-11H2,1H3,(H,22,23)
InChIKeyWKQNYBCZJHJMMG-UHFFFAOYSA-N
XLogP3.18
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(3-cyanophenyl)carbamoylamino]benzoate
CID 46859859
methyl 3-[[3-(4-cyanoanilino)-3-oxopropyl]amino]benzoate
CID 109041463
ethyl 4-[[1-[(3-cyanophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108983739
3-(3-cyanoanilino)-N-(3,4-dimethoxyphenyl)propanamide
CID 109040576
ethyl 4-[3-(4-cyanophenyl)propanoylamino]benzoate
CID 41484605
3-(3-acetylanilino)-N-(4-cyanophenyl)propanamide
CID 109040980
3-(3-cyanoanilino)-N-methylpropanamide
CID 62324196
ethyl 4-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate
CID 109042295
3-(3-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 109041774
N-(3-cyanophenyl)-3-(2,6-diethylanilino)propanamide
CID 109037144
3-(3-cyanoanilino)-N-(2,6-difluorophenyl)propanamide
CID 109042830
3-(tert-butylamino)-N-(3-cyanophenyl)propanamide
CID 60716477

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3-cyanoanilino)propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-(3-cyanoanilino)propanoylamino]benzoate (CID 109042440) is ethyl 4-[3-(3-cyanoanilino)propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-(3-cyanoanilino)propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-(3-cyanoanilino)propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCNc2cccc(C#N)c2)cc1.
What is the InChIKey of ethyl 4-[3-(3-cyanoanilino)propanoylamino]benzoate?
The InChIKey is WKQNYBCZJHJMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-2-25-19(24)15-6-8-16(9-7-15)22-18(23)10-11-21-17-5-3-4-14(12-17)13-20/h3-9,12,21H,2,10-11H2,1H3,(H,22,23).
What are the key properties of ethyl 4-[3-(3-cyanoanilino)propanoylamino]benzoate?
ethyl 4-[3-(3-cyanoanilino)propanoylamino]benzoate has a molecular weight of 337.38 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3-cyanoanilino)propanoylamino]benzoate is sourced from PubChem (CID 109042440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).