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

C21H23Cl2N4O- — CID 108824542

IUPAC(Z)-N-(2-chlorophenyl)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide chloride
SMILESCCN(CC)c1ccc(N/C=C(/C#N)C(=O)Nc2ccccc2Cl)c(C)c1.[Cl-]
InChIInChI=1S/C21H23ClN4O.ClH/c1-4-26(5-2)17-10-11-19(15(3)12-17)24-14-16(13-23)21(27)25-20-9-7-6-8-18(20)22;/h6-12,14,24H,4-5H2,1-3H3,(H,25,27);1H/p-1/b16-14-;
InChIKeyOJIBXXZJKZLTRH-ULQCMBKMSA-M
MW418.35 g/mol
LogP1.96
Rot. Bonds7

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

(Z)-N-(2-chlorophenyl)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide chloride (PubChem CID 108824542) has the molecular formula C21H23Cl2N4O- and a molecular weight of 418.35 g/mol. Its IUPAC name is (Z)-N-(2-chlorophenyl)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide chloride.

Molecular Properties

Compound Name(Z)-N-(2-chlorophenyl)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide chloride
PubChem CID108824542
Molecular FormulaC21H23Cl2N4O-
Molecular Weight418.35 g/mol
Exact Mass417.13
IUPAC Name(Z)-N-(2-chlorophenyl)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide chloride
SMILESCCN(CC)c1ccc(N/C=C(/C#N)C(=O)Nc2ccccc2Cl)c(C)c1.[Cl-]
InChIInChI=1S/C21H23ClN4O.ClH/c1-4-26(5-2)17-10-11-19(15(3)12-17)24-14-16(13-23)21(27)25-20-9-7-6-8-18(20)22;/h6-12,14,24H,4-5H2,1-3H3,(H,25,27);1H/p-1/b16-14-;
InChIKeyOJIBXXZJKZLTRH-ULQCMBKMSA-M
XLogP1.96
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 51.96
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-3-[4-(diethylamino)-2-methylanilino]-N-(2-hydroxyphenyl)prop-2-enamide chloride
CID 108855391
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide chloride
CID 108821933
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2,4-dimethylanilino)prop-2-enamide
CID 108824365
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide
CID 108853900
(Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]-N-(1-phenylethyl)prop-2-enamide
CID 108840164
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2-ethylanilino)prop-2-enamide
CID 108824495
(Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]-N-(4-methoxyphenyl)prop-2-enamide
CID 108828637
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(2-methylanilino)prop-2-enamide
CID 108859233
ethyl 4-[[(Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enoyl]amino]benzoate
CID 108824172
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-(diethylamino)anilino]prop-2-enamide
CID 108828963
(Z)-3-(4-chloro-2-methylanilino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825175

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-chlorophenyl)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide chloride?
The IUPAC name of (Z)-N-(2-chlorophenyl)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide chloride (CID 108824542) is (Z)-N-(2-chlorophenyl)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide chloride.
What is the SMILES notation for (Z)-N-(2-chlorophenyl)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide chloride?
The canonical SMILES for (Z)-N-(2-chlorophenyl)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide chloride is CCN(CC)c1ccc(N/C=C(/C#N)C(=O)Nc2ccccc2Cl)c(C)c1.[Cl-].
What is the InChIKey of (Z)-N-(2-chlorophenyl)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide chloride?
The InChIKey is OJIBXXZJKZLTRH-ULQCMBKMSA-M. The full InChI is InChI=1S/C21H23ClN4O.ClH/c1-4-26(5-2)17-10-11-19(15(3)12-17)24-14-16(13-23)21(27)25-20-9-7-6-8-18(20)22;/h6-12,14,24H,4-5H2,1-3H3,(H,25,27);1H/p-1/b16-14-;.
What are the key properties of (Z)-N-(2-chlorophenyl)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide chloride?
(Z)-N-(2-chlorophenyl)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide chloride has a molecular weight of 418.35 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-chlorophenyl)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide chloride is sourced from PubChem (CID 108824542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).