2-[4-[2-[3-(2-amino-3-cyano-5-fluoroanilino)propylamino]ethyl]phenyl]propanoic acid

C21H25FN4O2 — CID 176991320

IUPAC2-[4-[2-[3-(2-amino-3-cyano-5-fluoroanilino)propylamino]ethyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CCNCCCNc2cc(F)cc(C#N)c2N)cc1
InChIInChI=1S/C21H25FN4O2/c1-14(21(27)28)16-5-3-15(4-6-16)7-10-25-8-2-9-26-19-12-18(22)11-17(13-23)20(19)24/h3-6,11-12,14,25-26H,2,7-10,24H2,1H3,(H,27,28)
InChIKeyMXNTXXJAADXKED-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.10
Rot. Bonds10

About 2-[4-[2-[3-(2-amino-3-cyano-5-fluoroanilino)propylamino]ethyl]phenyl]propanoic acid

2-[4-[2-[3-(2-amino-3-cyano-5-fluoroanilino)propylamino]ethyl]phenyl]propanoic acid (PubChem CID 176991320) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-[4-[2-[3-(2-amino-3-cyano-5-fluoroanilino)propylamino]ethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[2-[3-(2-amino-3-cyano-5-fluoroanilino)propylamino]ethyl]phenyl]propanoic acid
PubChem CID176991320
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Name2-[4-[2-[3-(2-amino-3-cyano-5-fluoroanilino)propylamino]ethyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CCNCCCNc2cc(F)cc(C#N)c2N)cc1
InChIInChI=1S/C21H25FN4O2/c1-14(21(27)28)16-5-3-15(4-6-16)7-10-25-8-2-9-26-19-12-18(22)11-17(13-23)20(19)24/h3-6,11-12,14,25-26H,2,7-10,24H2,1H3,(H,27,28)
InChIKeyMXNTXXJAADXKED-UHFFFAOYSA-N
XLogP3.10
TPSA111.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[3-[1-[3-(2-amino-3-cyano-5-fluoroanilino)propylamino]propan-2-yl]phenyl]-2-methylpropanoic acid
CID 177174834
2-[4-[2-[3-[3-cyano-5-fluoro-2-(methylamino)anilino]propylamino]ethyl]phenyl]acetic acid;prop-1-ene
CID 177174653
2-[4-[2-[3-[(2-amino-5-fluoro-3-pyridinyl)amino]propylamino]ethyl]phenyl]acetic acid
CID 176990521
4-(2-cyano-4-fluoroanilino)butanamide
CID 55248881
2-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234637
2-(3-cyano-4-methylphenyl)propanoic acid
CID 130536559
2-[4-[(3-hydroxypropylamino)methyl]phenyl]propanoic acid
CID 103238223
4-[2-(4-fluorophenyl)ethylamino]-2-methylbutanoic acid
CID 115220862
5-fluoro-2-(4-hydroxypentylamino)benzonitrile
CID 107269158
2-(4-propylphenyl)propanoic acid
CID 14880971
2-(2-cyano-4-fluorophenyl)propanoic acid
CID 130135521
5-fluoro-2-(2-phenylethylamino)benzonitrile
CID 63672929

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-(2-amino-3-cyano-5-fluoroanilino)propylamino]ethyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[2-[3-(2-amino-3-cyano-5-fluoroanilino)propylamino]ethyl]phenyl]propanoic acid (CID 176991320) is 2-[4-[2-[3-(2-amino-3-cyano-5-fluoroanilino)propylamino]ethyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[2-[3-(2-amino-3-cyano-5-fluoroanilino)propylamino]ethyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[2-[3-(2-amino-3-cyano-5-fluoroanilino)propylamino]ethyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CCNCCCNc2cc(F)cc(C#N)c2N)cc1.
What is the InChIKey of 2-[4-[2-[3-(2-amino-3-cyano-5-fluoroanilino)propylamino]ethyl]phenyl]propanoic acid?
The InChIKey is MXNTXXJAADXKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-14(21(27)28)16-5-3-15(4-6-16)7-10-25-8-2-9-26-19-12-18(22)11-17(13-23)20(19)24/h3-6,11-12,14,25-26H,2,7-10,24H2,1H3,(H,27,28).
What are the key properties of 2-[4-[2-[3-(2-amino-3-cyano-5-fluoroanilino)propylamino]ethyl]phenyl]propanoic acid?
2-[4-[2-[3-(2-amino-3-cyano-5-fluoroanilino)propylamino]ethyl]phenyl]propanoic acid has a molecular weight of 384.46 g/mol, XLogP of 3.10, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-(2-amino-3-cyano-5-fluoroanilino)propylamino]ethyl]phenyl]propanoic acid is sourced from PubChem (CID 176991320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).