ethyl 2-(3-cyanoanilino)butanoate

C13H16N2O2 — CID 64667136

IUPACethyl 2-(3-cyanoanilino)butanoate
SMILESCCOC(=O)C(CC)Nc1cccc(C#N)c1
InChIInChI=1S/C13H16N2O2/c1-3-12(13(16)17-4-2)15-11-7-5-6-10(8-11)9-14/h5-8,12,15H,3-4H2,1-2H3
InChIKeyYGPGRYZNZXWESX-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.31
Rot. Bonds5

About ethyl 2-(3-cyanoanilino)butanoate

ethyl 2-(3-cyanoanilino)butanoate (PubChem CID 64667136) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl 2-(3-cyanoanilino)butanoate.

Molecular Properties

Compound Nameethyl 2-(3-cyanoanilino)butanoate
PubChem CID64667136
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Nameethyl 2-(3-cyanoanilino)butanoate
SMILESCCOC(=O)C(CC)Nc1cccc(C#N)c1
InChIInChI=1S/C13H16N2O2/c1-3-12(13(16)17-4-2)15-11-7-5-6-10(8-11)9-14/h5-8,12,15H,3-4H2,1-2H3
InChIKeyYGPGRYZNZXWESX-UHFFFAOYSA-N
XLogP2.31
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(3-ethynylanilino)pentanoate
CID 79040775
N-(3-cyanophenyl)-2-ethoxypropanamide
CID 43187565
2-(3-cyanoanilino)-N-propylpropanamide
CID 43087365
ethyl (2R)-2-[[(1R)-1-(4-cyanophenyl)ethyl]amino]butanoate
CID 66652843
2-(3-cyanoanilino)-N-[(2-hydroxy-3-methylphenyl)methylideneamino]butanamide
CID 168875854
2-(3-cyanoanilino)-N-pentan-2-ylpropanamide
CID 43113543
N-[2-(3-cyanoanilino)-2-oxoethyl]-2-methylbutanamide
CID 55939858
2-(3-ethynylanilino)butanoic acid
CID 64669723
ethyl 2-(4-aminoanilino)butanoate
CID 154214416
ethyl (2S)-2-anilino-2-(4-cyanophenyl)acetate
CID 86338761
ethyl 4-[(3-cyanophenyl)carbamoylamino]benzoate
CID 46859859
ethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate
CID 70081034

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-cyanoanilino)butanoate?
The IUPAC name of ethyl 2-(3-cyanoanilino)butanoate (CID 64667136) is ethyl 2-(3-cyanoanilino)butanoate.
What is the SMILES notation for ethyl 2-(3-cyanoanilino)butanoate?
The canonical SMILES for ethyl 2-(3-cyanoanilino)butanoate is CCOC(=O)C(CC)Nc1cccc(C#N)c1.
What is the InChIKey of ethyl 2-(3-cyanoanilino)butanoate?
The InChIKey is YGPGRYZNZXWESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-3-12(13(16)17-4-2)15-11-7-5-6-10(8-11)9-14/h5-8,12,15H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(3-cyanoanilino)butanoate?
ethyl 2-(3-cyanoanilino)butanoate has a molecular weight of 232.28 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-cyanoanilino)butanoate is sourced from PubChem (CID 64667136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).