(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide

C25H22FN3O — CID 7911689

IUPAC(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
SMILESCCN(Cc1ccccc1)c1ccc(/C=C(\C#N)C(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C25H22FN3O/c1-2-29(18-20-8-4-3-5-9-20)22-14-12-19(13-15-22)16-21(17-27)25(30)28-24-11-7-6-10-23(24)26/h3-16H,2,18H2,1H3,(H,28,30)/b21-16+
InChIKeyKJBPPRZWBDTMPH-LTGZKZEYSA-N
MW399.47 g/mol
LogP5.40
Rot. Bonds7

About (E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide

(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide (PubChem CID 7911689) has the molecular formula C25H22FN3O and a molecular weight of 399.47 g/mol. Its IUPAC name is (E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
PubChem CID7911689
Molecular FormulaC25H22FN3O
Molecular Weight399.47 g/mol
Exact Mass399.17
IUPAC Name(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
SMILESCCN(Cc1ccccc1)c1ccc(/C=C(\C#N)C(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C25H22FN3O/c1-2-29(18-20-8-4-3-5-9-20)22-14-12-19(13-15-22)16-21(17-27)25(30)28-24-11-7-6-10-23(24)26/h3-16H,2,18H2,1H3,(H,28,30)/b21-16+
InChIKeyKJBPPRZWBDTMPH-LTGZKZEYSA-N
XLogP5.40
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.47
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enamide
CID 6212905
(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-prop-2-enylprop-2-enamide
CID 8000357
3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-cyclohexylprop-2-enamide
CID 3551166
(Z)-2-cyano-N-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 124661262
ethyl 2-[[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]benzoate
CID 73260157
(Z)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126247855
2-cyano-N-(2-fluorophenyl)-3-(4-hexoxyphenyl)prop-2-enamide
CID 3645178
2-cyano-3-[4-(diethylamino)phenyl]-N-(2,6-dimethylphenyl)prop-2-enamide
CID 3980372
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 6181068
2-cyano-3-(3,4-dichlorophenyl)-N-(2-fluorophenyl)prop-2-enamide
CID 78575259
(Z)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-hydroxyphenyl)prop-2-enamide
CID 2344117
2-cyano-3-[4-(diethylamino)phenyl]-N-(3-hydroxyphenyl)prop-2-enamide
CID 4575288

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide (CID 7911689) is (E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide is CCN(Cc1ccccc1)c1ccc(/C=C(\C#N)C(=O)Nc2ccccc2F)cc1.
What is the InChIKey of (E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide?
The InChIKey is KJBPPRZWBDTMPH-LTGZKZEYSA-N. The full InChI is InChI=1S/C25H22FN3O/c1-2-29(18-20-8-4-3-5-9-20)22-14-12-19(13-15-22)16-21(17-27)25(30)28-24-11-7-6-10-23(24)26/h3-16H,2,18H2,1H3,(H,28,30)/b21-16+.
What are the key properties of (E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide?
(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide has a molecular weight of 399.47 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 7911689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).