(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide

C20H20BrN3O — CID 108850936

IUPAC(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
SMILESCCc1cccc(C)c1NC(=O)/C(C#N)=C\Nc1ccc(C)cc1Br
InChIInChI=1S/C20H20BrN3O/c1-4-15-7-5-6-14(3)19(15)24-20(25)16(11-22)12-23-18-9-8-13(2)10-17(18)21/h5-10,12,23H,4H2,1-3H3,(H,24,25)/b16-12-
InChIKeyUELQQJKJPDKUAA-VBKFSLOCSA-N
MW398.30 g/mol
LogP5.09
Rot. Bonds5

About (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide

(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide (PubChem CID 108850936) has the molecular formula C20H20BrN3O and a molecular weight of 398.30 g/mol. Its IUPAC name is (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
PubChem CID108850936
Molecular FormulaC20H20BrN3O
Molecular Weight398.30 g/mol
Exact Mass397.08
IUPAC Name(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
SMILESCCc1cccc(C)c1NC(=O)/C(C#N)=C\Nc1ccc(C)cc1Br
InChIInChI=1S/C20H20BrN3O/c1-4-15-7-5-6-14(3)19(15)24-20(25)16(11-22)12-23-18-9-8-13(2)10-17(18)21/h5-10,12,23H,4H2,1-3H3,(H,24,25)/b16-12-
InChIKeyUELQQJKJPDKUAA-VBKFSLOCSA-N
XLogP5.09
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.30
LogP ≤ 55.09
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-(4-bromo-2-methylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850937
(Z)-3-(3-bromoanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850867
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(2-methoxy-5-methylanilino)prop-2-enamide
CID 108849256
(Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849446
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(propylamino)prop-2-enamide
CID 108850646
methyl 3-[[(Z)-2-cyano-3-(2-ethyl-6-methylanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108850959
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide
CID 108850811
ethyl 2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108827163
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(4-sulfamoylanilino)prop-2-enamide
CID 108850704
(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855775
(Z)-3-(2-bromo-4-methylanilino)-N-butyl-2-cyanoprop-2-enamide
CID 108833847
(Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850848

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide (CID 108850936) is (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide is CCc1cccc(C)c1NC(=O)/C(C#N)=C\Nc1ccc(C)cc1Br.
What is the InChIKey of (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide?
The InChIKey is UELQQJKJPDKUAA-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H20BrN3O/c1-4-15-7-5-6-14(3)19(15)24-20(25)16(11-22)12-23-18-9-8-13(2)10-17(18)21/h5-10,12,23H,4H2,1-3H3,(H,24,25)/b16-12-.
What are the key properties of (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide?
(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide has a molecular weight of 398.30 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108850936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).