4-[3-cyano-N-[2-(4-cyanophenyl)ethyl]anilino]butanoic acid

C20H19N3O2 — CID 70065593

IUPAC4-[3-cyano-N-[2-(4-cyanophenyl)ethyl]anilino]butanoic acid
SMILESN#Cc1ccc(CCN(CCCC(=O)O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C20H19N3O2/c21-14-17-8-6-16(7-9-17)10-12-23(11-2-5-20(24)25)19-4-1-3-18(13-19)15-22/h1,3-4,6-9,13H,2,5,10-12H2,(H,24,25)
InChIKeyQTAVMTPTFHNNRF-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.34
Rot. Bonds8

About 4-[3-cyano-N-[2-(4-cyanophenyl)ethyl]anilino]butanoic acid

4-[3-cyano-N-[2-(4-cyanophenyl)ethyl]anilino]butanoic acid (PubChem CID 70065593) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 4-[3-cyano-N-[2-(4-cyanophenyl)ethyl]anilino]butanoic acid.

Molecular Properties

Compound Name4-[3-cyano-N-[2-(4-cyanophenyl)ethyl]anilino]butanoic acid
PubChem CID70065593
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name4-[3-cyano-N-[2-(4-cyanophenyl)ethyl]anilino]butanoic acid
SMILESN#Cc1ccc(CCN(CCCC(=O)O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C20H19N3O2/c21-14-17-8-6-16(7-9-17)10-12-23(11-2-5-20(24)25)19-4-1-3-18(13-19)15-22/h1,3-4,6-9,13H,2,5,10-12H2,(H,24,25)
InChIKeyQTAVMTPTFHNNRF-UHFFFAOYSA-N
XLogP3.34
TPSA88.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-cyano-N-(2-pyrrolidin-1-ylethyl)anilino]propanoic acid
CID 82319736
3-(4-cyanophenyl)propanoic acid;ethane
CID 143422626
3-[3-cyano-N-[(2-methylphenyl)methyl]anilino]propanoic acid
CID 82317487
3-[[(3-cyanophenyl)-methylcarbamoyl]-methylamino]propanoic acid
CID 62981867
N-(3-cyanophenyl)-N-methyl-3-phenylpropanamide
CID 47407952
4-[N-(2-pyridin-3-ylethyl)anilino]butanoic acid
CID 63262572
6-[(3-cyanophenyl)methylsulfanyl]hexanoic acid
CID 117098055
2-[3-cyano-N-(2-phenylethyl)anilino]butanoic acid
CID 21217896
4-(3-bromo-N-propylanilino)butanoic acid
CID 100519019
3-(3-cyano-N-methylanilino)-2,2-dimethylpropanoic acid
CID 79624294
4-[(4-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 55006024
3-[4-(4-cyanophenoxy)phenyl]propanoic acid
CID 116996810

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-N-[2-(4-cyanophenyl)ethyl]anilino]butanoic acid?
The IUPAC name of 4-[3-cyano-N-[2-(4-cyanophenyl)ethyl]anilino]butanoic acid (CID 70065593) is 4-[3-cyano-N-[2-(4-cyanophenyl)ethyl]anilino]butanoic acid.
What is the SMILES notation for 4-[3-cyano-N-[2-(4-cyanophenyl)ethyl]anilino]butanoic acid?
The canonical SMILES for 4-[3-cyano-N-[2-(4-cyanophenyl)ethyl]anilino]butanoic acid is N#Cc1ccc(CCN(CCCC(=O)O)c2cccc(C#N)c2)cc1.
What is the InChIKey of 4-[3-cyano-N-[2-(4-cyanophenyl)ethyl]anilino]butanoic acid?
The InChIKey is QTAVMTPTFHNNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c21-14-17-8-6-16(7-9-17)10-12-23(11-2-5-20(24)25)19-4-1-3-18(13-19)15-22/h1,3-4,6-9,13H,2,5,10-12H2,(H,24,25).
What are the key properties of 4-[3-cyano-N-[2-(4-cyanophenyl)ethyl]anilino]butanoic acid?
4-[3-cyano-N-[2-(4-cyanophenyl)ethyl]anilino]butanoic acid has a molecular weight of 333.39 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-N-[2-(4-cyanophenyl)ethyl]anilino]butanoic acid is sourced from PubChem (CID 70065593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).