(Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-(2-ethyl-6-methylphenyl)prop-2-enamide

C21H24N4O — CID 108850848

IUPAC(Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-(2-ethyl-6-methylphenyl)prop-2-enamide
SMILESCCc1cccc(C)c1NC(=O)/C(C#N)=C\Nc1ccc(N(C)C)cc1
InChIInChI=1S/C21H24N4O/c1-5-16-8-6-7-15(2)20(16)24-21(26)17(13-22)14-23-18-9-11-19(12-10-18)25(3)4/h6-12,14,23H,5H2,1-4H3,(H,24,26)/b17-14-
InChIKeyVQZOCFQLHMLYPD-VKAVYKQESA-N
MW348.45 g/mol
LogP4.08
Rot. Bonds6

About (Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-(2-ethyl-6-methylphenyl)prop-2-enamide

(Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-(2-ethyl-6-methylphenyl)prop-2-enamide (PubChem CID 108850848) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-(2-ethyl-6-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-(2-ethyl-6-methylphenyl)prop-2-enamide
PubChem CID108850848
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name(Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-(2-ethyl-6-methylphenyl)prop-2-enamide
SMILESCCc1cccc(C)c1NC(=O)/C(C#N)=C\Nc1ccc(N(C)C)cc1
InChIInChI=1S/C21H24N4O/c1-5-16-8-6-7-15(2)20(16)24-21(26)17(13-22)14-23-18-9-11-19(12-10-18)25(3)4/h6-12,14,23H,5H2,1-4H3,(H,24,26)/b17-14-
InChIKeyVQZOCFQLHMLYPD-VKAVYKQESA-N
XLogP4.08
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.08
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)-3-(4-butylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850667
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(4-sulfamoylanilino)prop-2-enamide
CID 108850704
(Z)-3-(3-bromoanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850867
methyl 3-[[(Z)-2-cyano-3-(2-ethyl-6-methylanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108850959
(Z)-3-(4-aminoanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849148
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(propylamino)prop-2-enamide
CID 108850646
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-enamide
CID 108850662
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-[2-(2-methylphenyl)ethylamino]prop-2-enamide
CID 108850971
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(4-methoxyanilino)prop-2-enamide
CID 108849176
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108849155
4-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]benzamide
CID 108849388
(Z)-2-cyano-3-(dipropylamino)-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850857

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-(2-ethyl-6-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-(2-ethyl-6-methylphenyl)prop-2-enamide (CID 108850848) is (Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-(2-ethyl-6-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-(2-ethyl-6-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-(2-ethyl-6-methylphenyl)prop-2-enamide is CCc1cccc(C)c1NC(=O)/C(C#N)=C\Nc1ccc(N(C)C)cc1.
What is the InChIKey of (Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-(2-ethyl-6-methylphenyl)prop-2-enamide?
The InChIKey is VQZOCFQLHMLYPD-VKAVYKQESA-N. The full InChI is InChI=1S/C21H24N4O/c1-5-16-8-6-7-15(2)20(16)24-21(26)17(13-22)14-23-18-9-11-19(12-10-18)25(3)4/h6-12,14,23H,5H2,1-4H3,(H,24,26)/b17-14-.
What are the key properties of (Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-(2-ethyl-6-methylphenyl)prop-2-enamide?
(Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-(2-ethyl-6-methylphenyl)prop-2-enamide has a molecular weight of 348.45 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-(2-ethyl-6-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108850848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).