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

C19H18BrN3O2 — CID 108855775

IUPAC(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(NC(=O)/C(C#N)=C\Nc2ccc(C)cc2Br)cc1
InChIInChI=1S/C19H18BrN3O2/c1-3-25-16-7-5-15(6-8-16)23-19(24)14(11-21)12-22-18-9-4-13(2)10-17(18)20/h4-10,12,22H,3H2,1-2H3,(H,23,24)/b14-12-
InChIKeyAORKWYVDNMXTTR-OWBHPGMISA-N
MW400.28 g/mol
LogP4.61
Rot. Bonds6

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

(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 108855775) has the molecular formula C19H18BrN3O2 and a molecular weight of 400.28 g/mol. Its IUPAC name is (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
PubChem CID108855775
Molecular FormulaC19H18BrN3O2
Molecular Weight400.28 g/mol
Exact Mass399.06
IUPAC Name(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(NC(=O)/C(C#N)=C\Nc2ccc(C)cc2Br)cc1
InChIInChI=1S/C19H18BrN3O2/c1-3-25-16-7-5-15(6-8-16)23-19(24)14(11-21)12-22-18-9-4-13(2)10-17(18)20/h4-10,12,22H,3H2,1-2H3,(H,23,24)/b14-12-
InChIKeyAORKWYVDNMXTTR-OWBHPGMISA-N
XLogP4.61
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 54.61
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)-2-cyano-N-(4-ethoxyphenyl)-3-(2-hydroxy-4-methylanilino)prop-2-enamide
CID 108855756
(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828647
(Z)-2-cyano-3-(4-cyanoanilino)-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855612
ethyl 2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108827163
(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850936
(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 108834219
(Z)-2-cyano-3-(4-ethoxyanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860053
(Z)-3-(2-bromo-4-methylanilino)-N-butyl-2-cyanoprop-2-enamide
CID 108833847
(Z)-3-(3-chloroanilino)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855593
(Z)-3-(2-bromo-4-methylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108837190
(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833479
(Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855720

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide (CID 108855775) is (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(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-ethoxyphenyl)prop-2-enamide?
The InChIKey is AORKWYVDNMXTTR-OWBHPGMISA-N. The full InChI is InChI=1S/C19H18BrN3O2/c1-3-25-16-7-5-15(6-8-16)23-19(24)14(11-21)12-22-18-9-4-13(2)10-17(18)20/h4-10,12,22H,3H2,1-2H3,(H,23,24)/b14-12-.
What are the key properties of (Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?
(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 400.28 g/mol, XLogP of 4.61, 6 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-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 108855775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).