(Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide

C21H22BrN3O — CID 108849446

IUPAC(Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
SMILESCCc1cccc(CC)c1NC(=O)/C(C#N)=C\Nc1ccc(Br)c(C)c1
InChIInChI=1S/C21H22BrN3O/c1-4-15-7-6-8-16(5-2)20(15)25-21(26)17(12-23)13-24-18-9-10-19(22)14(3)11-18/h6-11,13,24H,4-5H2,1-3H3,(H,25,26)/b17-13-
InChIKeyIZEZPGDLWNPMFS-LGMDPLHJSA-N
MW412.33 g/mol
LogP5.34
Rot. Bonds6

About (Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide

(Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide (PubChem CID 108849446) has the molecular formula C21H22BrN3O and a molecular weight of 412.33 g/mol. Its IUPAC name is (Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
PubChem CID108849446
Molecular FormulaC21H22BrN3O
Molecular Weight412.33 g/mol
Exact Mass411.09
IUPAC Name(Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
SMILESCCc1cccc(CC)c1NC(=O)/C(C#N)=C\Nc1ccc(Br)c(C)c1
InChIInChI=1S/C21H22BrN3O/c1-4-15-7-6-8-16(5-2)20(15)25-21(26)17(12-23)13-24-18-9-10-19(22)14(3)11-18/h6-11,13,24H,4-5H2,1-3H3,(H,25,26)/b17-13-
InChIKeyIZEZPGDLWNPMFS-LGMDPLHJSA-N
XLogP5.34
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.33
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3-bromoanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850867
(Z)-3-(4-bromo-3-methylanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 108815980
(Z)-3-(3-chloroanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849262
(Z)-3-(4-aminoanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849148
(Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855404
(Z)-N-(4-aminophenyl)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enamide
CID 108818217
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(4-sulfamoylanilino)prop-2-enamide
CID 108849212
methyl 3-[[(Z)-2-cyano-3-(2-ethyl-6-methylanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108850959
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108849155
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(4-methoxyanilino)prop-2-enamide
CID 108849176
4-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]benzamide
CID 108849388
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(4-sulfamoylanilino)prop-2-enamide
CID 108850704

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide (CID 108849446) is (Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide is CCc1cccc(CC)c1NC(=O)/C(C#N)=C\Nc1ccc(Br)c(C)c1.
What is the InChIKey of (Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide?
The InChIKey is IZEZPGDLWNPMFS-LGMDPLHJSA-N. The full InChI is InChI=1S/C21H22BrN3O/c1-4-15-7-6-8-16(5-2)20(15)25-21(26)17(12-23)13-24-18-9-10-19(22)14(3)11-18/h6-11,13,24H,4-5H2,1-3H3,(H,25,26)/b17-13-.
What are the key properties of (Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide?
(Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide has a molecular weight of 412.33 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide is sourced from PubChem (CID 108849446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).