2-amino-N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-4-(4-fluorophenyl)iminopent-2-enamide

C23H25FN4O2 — CID 154529689

IUPAC2-amino-N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-4-(4-fluorophenyl)iminopent-2-enamide
SMILESC/C(C=C(N)C(=O)Nc1ccc(OCC(C)(C)C)c(C#N)c1)=N\c1ccc(F)cc1
InChIInChI=1S/C23H25FN4O2/c1-15(27-18-7-5-17(24)6-8-18)11-20(26)22(29)28-19-9-10-21(16(12-19)13-25)30-14-23(2,3)4/h5-12H,14,26H2,1-4H3,(H,28,29)/b20-11?,27-15+
InChIKeyVZYVNPRFOVYFFG-VLEYLASDSA-N
MW408.48 g/mol
LogP4.70
Rot. Bonds6

About 2-amino-N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-4-(4-fluorophenyl)iminopent-2-enamide

2-amino-N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-4-(4-fluorophenyl)iminopent-2-enamide (PubChem CID 154529689) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-amino-N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-4-(4-fluorophenyl)iminopent-2-enamide.

Molecular Properties

Compound Name2-amino-N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-4-(4-fluorophenyl)iminopent-2-enamide
PubChem CID154529689
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name2-amino-N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-4-(4-fluorophenyl)iminopent-2-enamide
SMILESC/C(C=C(N)C(=O)Nc1ccc(OCC(C)(C)C)c(C#N)c1)=N\c1ccc(F)cc1
InChIInChI=1S/C23H25FN4O2/c1-15(27-18-7-5-17(24)6-8-18)11-20(26)22(29)28-19-9-10-21(16(12-19)13-25)30-14-23(2,3)4/h5-12H,14,26H2,1-4H3,(H,28,29)/b20-11?,27-15+
InChIKeyVZYVNPRFOVYFFG-VLEYLASDSA-N
XLogP4.70
TPSA100.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-cyano-4-(2,2-dimethylpropoxy)anilino]ethyl acetate
CID 21018334
4-[3-cyano-4-(2,2-dimethylpropoxy)anilino]butanoic acid
CID 22228170
2-(4-bromo-2-cyanophenoxy)-N-(4-fluorophenyl)acetamide
CID 80611460
(E)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 55711743
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-fluoro-2-iodobenzamide
CID 55743956
N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,2-dimethylpropanamide
CID 100751118
N-(3-cyano-4-ethoxyphenyl)-2,2,2-trifluoroacetamide
CID 100750476
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 55961636
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2,6-dimethylphenoxy)acetamide
CID 55710758
2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[2-[(4-fluoroanilino)methyl]-3-iminobutanoyl]anilino]ethyl acetate
CID 142010259
4-(tert-butylsulfamoyl)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 46487287
1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(2R)-2-hydroxy-2-methylbutyl]urea
CID 95168025

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-4-(4-fluorophenyl)iminopent-2-enamide?
The IUPAC name of 2-amino-N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-4-(4-fluorophenyl)iminopent-2-enamide (CID 154529689) is 2-amino-N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-4-(4-fluorophenyl)iminopent-2-enamide.
What is the SMILES notation for 2-amino-N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-4-(4-fluorophenyl)iminopent-2-enamide?
The canonical SMILES for 2-amino-N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-4-(4-fluorophenyl)iminopent-2-enamide is C/C(C=C(N)C(=O)Nc1ccc(OCC(C)(C)C)c(C#N)c1)=N\c1ccc(F)cc1.
What is the InChIKey of 2-amino-N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-4-(4-fluorophenyl)iminopent-2-enamide?
The InChIKey is VZYVNPRFOVYFFG-VLEYLASDSA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-15(27-18-7-5-17(24)6-8-18)11-20(26)22(29)28-19-9-10-21(16(12-19)13-25)30-14-23(2,3)4/h5-12H,14,26H2,1-4H3,(H,28,29)/b20-11?,27-15+.
What are the key properties of 2-amino-N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-4-(4-fluorophenyl)iminopent-2-enamide?
2-amino-N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-4-(4-fluorophenyl)iminopent-2-enamide has a molecular weight of 408.48 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-4-(4-fluorophenyl)iminopent-2-enamide is sourced from PubChem (CID 154529689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).