(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide

C18H16BrN3O2 — CID 108828647

IUPAC(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\Nc2ccc(C)cc2Br)cc1
InChIInChI=1S/C18H16BrN3O2/c1-12-3-8-17(16(19)9-12)21-11-13(10-20)18(23)22-14-4-6-15(24-2)7-5-14/h3-9,11,21H,1-2H3,(H,22,23)/b13-11-
InChIKeyXXRQUKGPCBQAIS-QBFSEMIESA-N
MW386.25 g/mol
LogP4.22
Rot. Bonds5

About (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide

(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 108828647) has the molecular formula C18H16BrN3O2 and a molecular weight of 386.25 g/mol. Its IUPAC name is (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID108828647
Molecular FormulaC18H16BrN3O2
Molecular Weight386.25 g/mol
Exact Mass385.04
IUPAC Name(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\Nc2ccc(C)cc2Br)cc1
InChIInChI=1S/C18H16BrN3O2/c1-12-3-8-17(16(19)9-12)21-11-13(10-20)18(23)22-14-4-6-15(24-2)7-5-14/h3-9,11,21H,1-2H3,(H,22,23)/b13-11-
InChIKeyXXRQUKGPCBQAIS-QBFSEMIESA-N
XLogP4.22
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-bromo-4-methylanilino)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855775
(Z)-3-(4-bromoanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828353
(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(4-methoxyphenyl)prop-2-enamide
CID 108828446
(Z)-2-cyano-N-(4-methoxyphenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-enamide
CID 108828646
(Z)-N-(4-bromophenyl)-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide
CID 108815782
(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2188276
(Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]-N-(4-methoxyphenyl)prop-2-enamide
CID 108828637
(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833479
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(2-hydroxy-4-methylanilino)prop-2-enamide
CID 108855756
(Z)-2-cyano-3-(4-hydroxyanilino)-N-(4-methoxyphenyl)prop-2-enamide
CID 108828384
(E)-2-cyano-3-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7972166
(Z)-2-cyano-3-(2,4-dimethoxyanilino)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857887

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (CID 108828647) is (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C\Nc2ccc(C)cc2Br)cc1.
What is the InChIKey of (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is XXRQUKGPCBQAIS-QBFSEMIESA-N. The full InChI is InChI=1S/C18H16BrN3O2/c1-12-3-8-17(16(19)9-12)21-11-13(10-20)18(23)22-14-4-6-15(24-2)7-5-14/h3-9,11,21H,1-2H3,(H,22,23)/b13-11-.
What are the key properties of (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 386.25 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 108828647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).