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

C22H23N3O — CID 8000357

IUPAC(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)/C(C#N)=C/c1ccc(N(CC)Cc2ccccc2)cc1
InChIInChI=1S/C22H23N3O/c1-3-14-24-22(26)20(16-23)15-18-10-12-21(13-11-18)25(4-2)17-19-8-6-5-7-9-19/h3,5-13,15H,1,4,14,17H2,2H3,(H,24,26)/b20-15+
InChIKeyKBZVDTOFNDAQKX-HMMYKYKNSA-N
MW345.45 g/mol
LogP3.92
Rot. Bonds8

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

(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-prop-2-enylprop-2-enamide (PubChem CID 8000357) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is (E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-prop-2-enylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-prop-2-enylprop-2-enamide
PubChem CID8000357
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)/C(C#N)=C/c1ccc(N(CC)Cc2ccccc2)cc1
InChIInChI=1S/C22H23N3O/c1-3-14-24-22(26)20(16-23)15-18-10-12-21(13-11-18)25(4-2)17-19-8-6-5-7-9-19/h3,5-13,15H,1,4,14,17H2,2H3,(H,24,26)/b20-15+
InChIKeyKBZVDTOFNDAQKX-HMMYKYKNSA-N
XLogP3.92
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.92
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-[4-(N-phenylanilino)phenyl]-N-prop-2-enylprop-2-enamide
CID 3427777
(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enamide
CID 6212905
(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 7911689
3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-cyclohexylprop-2-enamide
CID 3551166
(Z)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126247855
N-butyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 4806187
(Z)-2-cyano-3-(4-methoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 2133142
2-cyano-3-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]phenyl]-N-prop-2-enylprop-2-enamide
CID 5199561
2-[(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enoyl]oxyethyl-trimethylazanium acetate
CID 20836212
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 160773322
(E)-2-cyano-3-(3,4-dimethylphenyl)-N-prop-2-enylprop-2-enamide
CID 47241354
(E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-prop-2-enylprop-2-enamide
CID 18269615

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-prop-2-enylprop-2-enamide?
The IUPAC name of (E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-prop-2-enylprop-2-enamide (CID 8000357) is (E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-prop-2-enylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-prop-2-enylprop-2-enamide?
The canonical SMILES for (E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-prop-2-enylprop-2-enamide is C=CCNC(=O)/C(C#N)=C/c1ccc(N(CC)Cc2ccccc2)cc1.
What is the InChIKey of (E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-prop-2-enylprop-2-enamide?
The InChIKey is KBZVDTOFNDAQKX-HMMYKYKNSA-N. The full InChI is InChI=1S/C22H23N3O/c1-3-14-24-22(26)20(16-23)15-18-10-12-21(13-11-18)25(4-2)17-19-8-6-5-7-9-19/h3,5-13,15H,1,4,14,17H2,2H3,(H,24,26)/b20-15+.
What are the key properties of (E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-prop-2-enylprop-2-enamide?
(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-prop-2-enylprop-2-enamide has a molecular weight of 345.45 g/mol, XLogP of 3.92, 8 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-prop-2-enylprop-2-enamide is sourced from PubChem (CID 8000357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).