ethyl 2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoate

C20H18BrN3O3 — CID 108827163

IUPACethyl 2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\Nc1ccc(C)cc1Br
InChIInChI=1S/C20H18BrN3O3/c1-3-27-20(26)15-6-4-5-7-17(15)24-19(25)14(11-22)12-23-18-9-8-13(2)10-16(18)21/h4-10,12,23H,3H2,1-2H3,(H,24,25)/b14-12-
InChIKeyWMOMFTDWAVMBQV-OWBHPGMISA-N
MW428.29 g/mol
LogP4.39
Rot. Bonds6

About ethyl 2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoate

ethyl 2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoate (PubChem CID 108827163) has the molecular formula C20H18BrN3O3 and a molecular weight of 428.29 g/mol. Its IUPAC name is ethyl 2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
PubChem CID108827163
Molecular FormulaC20H18BrN3O3
Molecular Weight428.29 g/mol
Exact Mass427.05
IUPAC Nameethyl 2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\Nc1ccc(C)cc1Br
InChIInChI=1S/C20H18BrN3O3/c1-3-27-20(26)15-6-4-5-7-17(15)24-19(25)14(11-22)12-23-18-9-8-13(2)10-16(18)21/h4-10,12,23H,3H2,1-2H3,(H,24,25)/b14-12-
InChIKeyWMOMFTDWAVMBQV-OWBHPGMISA-N
XLogP4.39
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

ethyl 2-[[(Z)-2-cyano-3-(4-methylanilino)prop-2-enoyl]amino]benzoate
CID 108826865
ethyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzoate
CID 108826980
ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108826867
ethyl 2-[[(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108827207
ethyl 2-[[(Z)-2-cyano-3-[4-(dimethylamino)anilino]prop-2-enoyl]amino]benzoate
CID 108827075
(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855775
ethyl 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoate
CID 108826859
ethyl 2-[[(Z)-2-cyano-3-(4-ethoxycarbonylanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108823910
ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108817943
ethyl 2-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108826979
ethyl 2-[[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]amino]benzoate
CID 108827190
ethyl 2-[[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108821672

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoate (CID 108827163) is ethyl 2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\Nc1ccc(C)cc1Br.
What is the InChIKey of ethyl 2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoate?
The InChIKey is WMOMFTDWAVMBQV-OWBHPGMISA-N. The full InChI is InChI=1S/C20H18BrN3O3/c1-3-27-20(26)15-6-4-5-7-17(15)24-19(25)14(11-22)12-23-18-9-8-13(2)10-16(18)21/h4-10,12,23H,3H2,1-2H3,(H,24,25)/b14-12-.
What are the key properties of ethyl 2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoate?
ethyl 2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoate has a molecular weight of 428.29 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108827163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).