(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-(diethylamino)anilino]prop-2-enamide

C20H20Cl2N4O — CID 108828963

IUPAC(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-(diethylamino)anilino]prop-2-enamide
SMILESCCN(CC)c1ccc(N/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H20Cl2N4O/c1-3-26(4-2)17-8-6-16(7-9-17)24-13-14(12-23)20(27)25-19-10-5-15(21)11-18(19)22/h5-11,13,24H,3-4H2,1-2H3,(H,25,27)/b14-13-
InChIKeyKVZFZFHORDJVFL-YPKPFQOOSA-N
MW403.31 g/mol
LogP5.30
Rot. Bonds7

About (Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-(diethylamino)anilino]prop-2-enamide

(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-(diethylamino)anilino]prop-2-enamide (PubChem CID 108828963) has the molecular formula C20H20Cl2N4O and a molecular weight of 403.31 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-(diethylamino)anilino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-(diethylamino)anilino]prop-2-enamide
PubChem CID108828963
Molecular FormulaC20H20Cl2N4O
Molecular Weight403.31 g/mol
Exact Mass402.10
IUPAC Name(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-(diethylamino)anilino]prop-2-enamide
SMILESCCN(CC)c1ccc(N/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H20Cl2N4O/c1-3-26(4-2)17-8-6-16(7-9-17)24-13-14(12-23)20(27)25-19-10-5-15(21)11-18(19)22/h5-11,13,24H,3-4H2,1-2H3,(H,25,27)/b14-13-
InChIKeyKVZFZFHORDJVFL-YPKPFQOOSA-N
XLogP5.30
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.31
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide chloride
CID 108829006
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108828729
(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857959
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide
CID 108829065
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-(2-ethylanilino)prop-2-enamide
CID 108828959
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide chloride
CID 108821933
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 6181068
(Z)-N-(2-chlorophenyl)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide chloride
CID 108824542
(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 108828832
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(4-methylanilino)prop-2-enamide
CID 108859211
4-[[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]amino]benzoic acid
CID 108823169
(Z)-3-[butyl(methyl)amino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 108828936

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-(diethylamino)anilino]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-(diethylamino)anilino]prop-2-enamide (CID 108828963) is (Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-(diethylamino)anilino]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-(diethylamino)anilino]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-(diethylamino)anilino]prop-2-enamide is CCN(CC)c1ccc(N/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of (Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-(diethylamino)anilino]prop-2-enamide?
The InChIKey is KVZFZFHORDJVFL-YPKPFQOOSA-N. The full InChI is InChI=1S/C20H20Cl2N4O/c1-3-26(4-2)17-8-6-16(7-9-17)24-13-14(12-23)20(27)25-19-10-5-15(21)11-18(19)22/h5-11,13,24H,3-4H2,1-2H3,(H,25,27)/b14-13-.
What are the key properties of (Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-(diethylamino)anilino]prop-2-enamide?
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-(diethylamino)anilino]prop-2-enamide has a molecular weight of 403.31 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-(diethylamino)anilino]prop-2-enamide is sourced from PubChem (CID 108828963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).