(E)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(diethylamino)phenyl]prop-2-enamide

C20H19Cl2N3O — CID 6181068

IUPAC(E)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(diethylamino)phenyl]prop-2-enamide
SMILESCCN(CC)c1ccc(/C=C(\C#N)C(=O)Nc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C20H19Cl2N3O/c1-3-25(4-2)17-8-5-14(6-9-17)11-15(13-23)20(26)24-19-12-16(21)7-10-18(19)22/h5-12H,3-4H2,1-2H3,(H,24,26)/b15-11+
InChIKeySQUWVGQAYZVFPU-RVDMUPIBSA-N
MW388.30 g/mol
LogP5.39
Rot. Bonds6

About (E)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(diethylamino)phenyl]prop-2-enamide

(E)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(diethylamino)phenyl]prop-2-enamide (PubChem CID 6181068) has the molecular formula C20H19Cl2N3O and a molecular weight of 388.30 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(diethylamino)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(diethylamino)phenyl]prop-2-enamide
PubChem CID6181068
Molecular FormulaC20H19Cl2N3O
Molecular Weight388.30 g/mol
Exact Mass387.09
IUPAC Name(E)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(diethylamino)phenyl]prop-2-enamide
SMILESCCN(CC)c1ccc(/C=C(\C#N)C(=O)Nc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C20H19Cl2N3O/c1-3-25(4-2)17-8-5-14(6-9-17)11-15(13-23)20(26)24-19-12-16(21)7-10-18(19)22/h5-12H,3-4H2,1-2H3,(H,24,26)/b15-11+
InChIKeySQUWVGQAYZVFPU-RVDMUPIBSA-N
XLogP5.39
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.30
LogP ≤ 55.39
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

2-cyano-N-(2,5-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-enamide
CID 3314211
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 6213837
2-cyano-N-(2,5-dichlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 76871092
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-(diethylamino)anilino]prop-2-enamide
CID 108828963
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-thiophen-3-ylprop-2-enamide
CID 2376096
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(dipropylamino)prop-2-enamide
CID 108825593
2-cyano-3-[4-(diethylamino)phenyl]-N-(2,6-dimethylphenyl)prop-2-enamide
CID 3980372
(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
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 682401
(Z)-N-(4-chlorophenyl)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 1270006
ethyl 2-[[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]benzoate
CID 73260157

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(diethylamino)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(diethylamino)phenyl]prop-2-enamide (CID 6181068) is (E)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(diethylamino)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(diethylamino)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(diethylamino)phenyl]prop-2-enamide is CCN(CC)c1ccc(/C=C(\C#N)C(=O)Nc2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of (E)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(diethylamino)phenyl]prop-2-enamide?
The InChIKey is SQUWVGQAYZVFPU-RVDMUPIBSA-N. The full InChI is InChI=1S/C20H19Cl2N3O/c1-3-25(4-2)17-8-5-14(6-9-17)11-15(13-23)20(26)24-19-12-16(21)7-10-18(19)22/h5-12H,3-4H2,1-2H3,(H,24,26)/b15-11+.
What are the key properties of (E)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(diethylamino)phenyl]prop-2-enamide?
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(diethylamino)phenyl]prop-2-enamide has a molecular weight of 388.30 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(diethylamino)phenyl]prop-2-enamide is sourced from PubChem (CID 6181068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).