2-cyano-3-[4-(N-phenylanilino)phenyl]-N-prop-2-enylprop-2-enamide

C25H21N3O — CID 3427777

IUPAC2-cyano-3-[4-(N-phenylanilino)phenyl]-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)C(C#N)=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H21N3O/c1-2-17-27-25(29)21(19-26)18-20-13-15-24(16-14-20)28(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h2-16,18H,1,17H2,(H,27,29)
InChIKeyMSQCOWGHRSQBQG-UHFFFAOYSA-N
MW379.46 g/mol
LogP5.37
Rot. Bonds7

About 2-cyano-3-[4-(N-phenylanilino)phenyl]-N-prop-2-enylprop-2-enamide

2-cyano-3-[4-(N-phenylanilino)phenyl]-N-prop-2-enylprop-2-enamide (PubChem CID 3427777) has the molecular formula C25H21N3O and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-cyano-3-[4-(N-phenylanilino)phenyl]-N-prop-2-enylprop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[4-(N-phenylanilino)phenyl]-N-prop-2-enylprop-2-enamide
PubChem CID3427777
Molecular FormulaC25H21N3O
Molecular Weight379.46 g/mol
Exact Mass379.17
IUPAC Name2-cyano-3-[4-(N-phenylanilino)phenyl]-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)C(C#N)=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H21N3O/c1-2-17-27-25(29)21(19-26)18-20-13-15-24(16-14-20)28(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h2-16,18H,1,17H2,(H,27,29)
InChIKeyMSQCOWGHRSQBQG-UHFFFAOYSA-N
XLogP5.37
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-prop-2-enylprop-2-enamide
CID 8000357
2-cyano-3-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]phenyl]-N-prop-2-enylprop-2-enamide
CID 5199561
(Z)-2-cyano-3-(4-methoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 2133142
(E)-2-cyano-3-(3,4-dimethylphenyl)-N-prop-2-enylprop-2-enamide
CID 47241354
(E)-2-cyano-N-prop-2-enyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 24542437
(E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-prop-2-enylprop-2-enamide
CID 24542435
(E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-prop-2-enylprop-2-enamide
CID 18269615
(Z)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126247855
(Z)-2-cyano-3-phenyl-N-propylprop-2-enamide
CID 177400804
(E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 6521725
2-cyano-N-(2,5-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-enamide
CID 3314211
N-benzyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide
CID 5014584

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-(N-phenylanilino)phenyl]-N-prop-2-enylprop-2-enamide?
The IUPAC name of 2-cyano-3-[4-(N-phenylanilino)phenyl]-N-prop-2-enylprop-2-enamide (CID 3427777) is 2-cyano-3-[4-(N-phenylanilino)phenyl]-N-prop-2-enylprop-2-enamide.
What is the SMILES notation for 2-cyano-3-[4-(N-phenylanilino)phenyl]-N-prop-2-enylprop-2-enamide?
The canonical SMILES for 2-cyano-3-[4-(N-phenylanilino)phenyl]-N-prop-2-enylprop-2-enamide is C=CCNC(=O)C(C#N)=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-cyano-3-[4-(N-phenylanilino)phenyl]-N-prop-2-enylprop-2-enamide?
The InChIKey is MSQCOWGHRSQBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O/c1-2-17-27-25(29)21(19-26)18-20-13-15-24(16-14-20)28(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h2-16,18H,1,17H2,(H,27,29).
What are the key properties of 2-cyano-3-[4-(N-phenylanilino)phenyl]-N-prop-2-enylprop-2-enamide?
2-cyano-3-[4-(N-phenylanilino)phenyl]-N-prop-2-enylprop-2-enamide has a molecular weight of 379.46 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[4-(N-phenylanilino)phenyl]-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 3427777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).