(E)-4-bromo-N-ethyl-N-methylbut-2-enamide;5-(dimethylamino)-3-[3-(2-formamidoethyl)anilino]-6-methylpyrazine-2-carboxamide

C24H34BrN7O3 — CID 168970555

About (E)-4-bromo-N-ethyl-N-methylbut-2-enamide;5-(dimethylamino)-3-[3-(2-formamidoethyl)anilino]-6-methylpyrazine-2-carboxamide

(E)-4-bromo-N-ethyl-N-methylbut-2-enamide;5-(dimethylamino)-3-[3-(2-formamidoethyl)anilino]-6-methylpyrazine-2-carboxamide (PubChem CID 168970555) has the molecular formula C24H34BrN7O3 and a molecular weight of 548.49 g/mol. Its IUPAC name is (E)-4-bromo-N-ethyl-N-methylbut-2-enamide;5-(dimethylamino)-3-[3-(2-formamidoethyl)anilino]-6-methylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: (E)-4-bromo-N-ethyl-N-methylbut-2-enamide;5-(dimethylamino)-3-[3-(2-formamidoethyl)anilino]-6-methylpyrazine-2-carboxamide
• PubChem CID: 168970555
• Molecular Formula: C24H34BrN7O3
• Molecular Weight: 548.49 g/mol
• Exact Mass: 547.19
• IUPAC Name: (E)-4-bromo-N-ethyl-N-methylbut-2-enamide;5-(dimethylamino)-3-[3-(2-formamidoethyl)anilino]-6-methylpyrazine-2-carboxamide
• SMILES: CCN(C)C(=O)/C=C/CBr.Cc1nc(C(N)=O)c(Nc2cccc(CCNC=O)c2)nc1N(C)C
• InChI: InChI=1S/C17H22N6O2.C7H12BrNO/c1-11-17(23(2)3)22-16(14(20-11)15(18)25)21-13-6-4-5-12(9-13)7-8-19-10-24;1-3-9(2)7(10)5-4-6-8/h4-6,9-10H,7-8H2,1-3H3,(H2,18,25)(H,19,24)(H,21,22);4-5H,3,6H2,1-2H3/b;5-4+
• InChIKey: DCEGKQHBZJKSLD-RCKHEGBHSA-N
• XLogP: 2.40
• TPSA: 133.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.49
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-bromo-N-ethyl-N-methylbut-2-enamide;5-(dimethylamino)-3-[3-(2-formamidoethyl)anilino]-6-methylpyrazine-2-carboxamide?

The IUPAC name of (E)-4-bromo-N-ethyl-N-methylbut-2-enamide;5-(dimethylamino)-3-[3-(2-formamidoethyl)anilino]-6-methylpyrazine-2-carboxamide (CID 168970555) is (E)-4-bromo-N-ethyl-N-methylbut-2-enamide;5-(dimethylamino)-3-[3-(2-formamidoethyl)anilino]-6-methylpyrazine-2-carboxamide.

What is the SMILES notation for (E)-4-bromo-N-ethyl-N-methylbut-2-enamide;5-(dimethylamino)-3-[3-(2-formamidoethyl)anilino]-6-methylpyrazine-2-carboxamide?

The canonical SMILES for (E)-4-bromo-N-ethyl-N-methylbut-2-enamide;5-(dimethylamino)-3-[3-(2-formamidoethyl)anilino]-6-methylpyrazine-2-carboxamide is CCN(C)C(=O)/C=C/CBr.Cc1nc(C(N)=O)c(Nc2cccc(CCNC=O)c2)nc1N(C)C.

What is the InChIKey of (E)-4-bromo-N-ethyl-N-methylbut-2-enamide;5-(dimethylamino)-3-[3-(2-formamidoethyl)anilino]-6-methylpyrazine-2-carboxamide?

The InChIKey is DCEGKQHBZJKSLD-RCKHEGBHSA-N. The full InChI is InChI=1S/C17H22N6O2.C7H12BrNO/c1-11-17(23(2)3)22-16(14(20-11)15(18)25)21-13-6-4-5-12(9-13)7-8-19-10-24;1-3-9(2)7(10)5-4-6-8/h4-6,9-10H,7-8H2,1-3H3,(H2,18,25)(H,19,24)(H,21,22);4-5H,3,6H2,1-2H3/b;5-4+.

What are the key properties of (E)-4-bromo-N-ethyl-N-methylbut-2-enamide;5-(dimethylamino)-3-[3-(2-formamidoethyl)anilino]-6-methylpyrazine-2-carboxamide?

(E)-4-bromo-N-ethyl-N-methylbut-2-enamide;5-(dimethylamino)-3-[3-(2-formamidoethyl)anilino]-6-methylpyrazine-2-carboxamide has a molecular weight of 548.49 g/mol, XLogP of 2.40, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-bromo-N-ethyl-N-methylbut-2-enamide;5-(dimethylamino)-3-[3-(2-formamidoethyl)anilino]-6-methylpyrazine-2-carboxamide is sourced from PubChem (CID 168970555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).