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

C21H24ClN4O2- — CID 108855391

IUPAC(Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]-N-(2-hydroxyphenyl)prop-2-enamide chloride
SMILESCCN(CC)c1ccc(N/C=C(/C#N)C(=O)Nc2ccccc2O)c(C)c1.[Cl-]
InChIInChI=1S/C21H24N4O2.ClH/c1-4-25(5-2)17-10-11-18(15(3)12-17)23-14-16(13-22)21(27)24-19-8-6-7-9-20(19)26;/h6-12,14,23,26H,4-5H2,1-3H3,(H,24,27);1H/p-1/b16-14-;
InChIKeyPGCSQUPDCXGXLL-ULQCMBKMSA-M
MW399.90 g/mol
LogP1.01
Rot. Bonds7

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

(Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]-N-(2-hydroxyphenyl)prop-2-enamide chloride (PubChem CID 108855391) has the molecular formula C21H24ClN4O2- and a molecular weight of 399.90 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]-N-(2-hydroxyphenyl)prop-2-enamide chloride.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]-N-(2-hydroxyphenyl)prop-2-enamide chloride
PubChem CID108855391
Molecular FormulaC21H24ClN4O2-
Molecular Weight399.90 g/mol
Exact Mass399.16
IUPAC Name(Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]-N-(2-hydroxyphenyl)prop-2-enamide chloride
SMILESCCN(CC)c1ccc(N/C=C(/C#N)C(=O)Nc2ccccc2O)c(C)c1.[Cl-]
InChIInChI=1S/C21H24N4O2.ClH/c1-4-25(5-2)17-10-11-18(15(3)12-17)23-14-16(13-22)21(27)24-19-8-6-7-9-20(19)26;/h6-12,14,23,26H,4-5H2,1-3H3,(H,24,27);1H/p-1/b16-14-;
InChIKeyPGCSQUPDCXGXLL-ULQCMBKMSA-M
XLogP1.01
TPSA88.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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)-2-methylanilino]prop-2-enamide chloride
CID 108829006
(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-(1-phenylethyl)prop-2-enamide
CID 108840164
(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)-2-cyano-3-[4-(diethylamino)anilino]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857959
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide
CID 108853900
(Z)-2-cyano-N-cyclohexyl-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide
CID 108831610
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855192
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide
CID 108818871
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2,4-dimethylanilino)prop-2-enamide
CID 108824365

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]-N-(2-hydroxyphenyl)prop-2-enamide chloride?
The IUPAC name of (Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]-N-(2-hydroxyphenyl)prop-2-enamide chloride (CID 108855391) is (Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]-N-(2-hydroxyphenyl)prop-2-enamide chloride.
What is the SMILES notation for (Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]-N-(2-hydroxyphenyl)prop-2-enamide chloride?
The canonical SMILES for (Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]-N-(2-hydroxyphenyl)prop-2-enamide chloride is CCN(CC)c1ccc(N/C=C(/C#N)C(=O)Nc2ccccc2O)c(C)c1.[Cl-].
What is the InChIKey of (Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]-N-(2-hydroxyphenyl)prop-2-enamide chloride?
The InChIKey is PGCSQUPDCXGXLL-ULQCMBKMSA-M. The full InChI is InChI=1S/C21H24N4O2.ClH/c1-4-25(5-2)17-10-11-18(15(3)12-17)23-14-16(13-22)21(27)24-19-8-6-7-9-20(19)26;/h6-12,14,23,26H,4-5H2,1-3H3,(H,24,27);1H/p-1/b16-14-;.
What are the key properties of (Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]-N-(2-hydroxyphenyl)prop-2-enamide chloride?
(Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]-N-(2-hydroxyphenyl)prop-2-enamide chloride has a molecular weight of 399.90 g/mol, XLogP of 1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]-N-(2-hydroxyphenyl)prop-2-enamide chloride is sourced from PubChem (CID 108855391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).