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

C21H22Cl3N4O- — CID 108829006

IUPAC(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide chloride
SMILESCCN(CC)c1ccc(N/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2Cl)c(C)c1.[Cl-]
InChIInChI=1S/C21H22Cl2N4O.ClH/c1-4-27(5-2)17-7-9-19(14(3)10-17)25-13-15(12-24)21(28)26-20-8-6-16(22)11-18(20)23;/h6-11,13,25H,4-5H2,1-3H3,(H,26,28);1H/p-1/b15-13-;
InChIKeyUIUKBJJFOVMQRQ-ZDCVYKBASA-M
MW452.79 g/mol
LogP2.61
Rot. Bonds7

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

(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide chloride (PubChem CID 108829006) has the molecular formula C21H22Cl3N4O- and a molecular weight of 452.79 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide chloride.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide chloride
PubChem CID108829006
Molecular FormulaC21H22Cl3N4O-
Molecular Weight452.79 g/mol
Exact Mass451.09
IUPAC Name(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide chloride
SMILESCCN(CC)c1ccc(N/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2Cl)c(C)c1.[Cl-]
InChIInChI=1S/C21H22Cl2N4O.ClH/c1-4-27(5-2)17-7-9-19(14(3)10-17)25-13-15(12-24)21(28)26-20-8-6-16(22)11-18(20)23;/h6-11,13,25H,4-5H2,1-3H3,(H,26,28);1H/p-1/b15-13-;
InChIKeyUIUKBJJFOVMQRQ-ZDCVYKBASA-M
XLogP2.61
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.79
LogP ≤ 52.61
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)-N-(2-chlorophenyl)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide chloride
CID 108824542
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-(diethylamino)anilino]prop-2-enamide
CID 108828963
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide chloride
CID 108821933
(Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]-N-(2-hydroxyphenyl)prop-2-enamide chloride
CID 108855391
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide
CID 108853900
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-(2-ethylanilino)prop-2-enamide
CID 108828959
(Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]-N-(4-methoxyphenyl)prop-2-enamide
CID 108828637
ethyl 4-[[(Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enoyl]amino]benzoate
CID 108824172
(Z)-3-(4-chloro-2-methylanilino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825175
(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857959
(Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]-N-(1-phenylethyl)prop-2-enamide
CID 108840164
(Z)-2-cyano-N-cyclohexyl-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide
CID 108831610

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide chloride?
The IUPAC name of (Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide chloride (CID 108829006) is (Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide chloride.
What is the SMILES notation for (Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide chloride?
The canonical SMILES for (Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide chloride is CCN(CC)c1ccc(N/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2Cl)c(C)c1.[Cl-].
What is the InChIKey of (Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide chloride?
The InChIKey is UIUKBJJFOVMQRQ-ZDCVYKBASA-M. The full InChI is InChI=1S/C21H22Cl2N4O.ClH/c1-4-27(5-2)17-7-9-19(14(3)10-17)25-13-15(12-24)21(28)26-20-8-6-16(22)11-18(20)23;/h6-11,13,25H,4-5H2,1-3H3,(H,26,28);1H/p-1/b15-13-;.
What are the key properties of (Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide chloride?
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide chloride has a molecular weight of 452.79 g/mol, XLogP of 2.61, 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)-2-methylanilino]prop-2-enamide chloride is sourced from PubChem (CID 108829006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).