(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]prop-2-enamide

C28H30BrN5O2 — CID 17319031

About (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]prop-2-enamide

(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]prop-2-enamide (PubChem CID 17319031) has the molecular formula C28H30BrN5O2 and a molecular weight of 548.49 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]prop-2-enamide
• PubChem CID: 17319031
• Molecular Formula: C28H30BrN5O2
• Molecular Weight: 548.49 g/mol
• Exact Mass: 547.16
• IUPAC Name: (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]prop-2-enamide
• SMILES: CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4cc(Br)ccc4OC)cc3n2)c(C)c1
• InChI: InChI=1S/C28H30BrN5O2/c1-6-33(7-2)22-10-11-26(19(4)14-22)34-31-24-15-18(3)23(17-25(24)32-34)30-28(35)13-8-20-16-21(29)9-12-27(20)36-5/h8-17H,6-7H2,1-5H3,(H,30,35)/b13-8+
• InChIKey: SJTWFFWIBBHNHG-MDWZMJQESA-N
• XLogP: 6.31
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.49
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]prop-2-enamide?

The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]prop-2-enamide (CID 17319031) is (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]prop-2-enamide?

The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]prop-2-enamide is CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4cc(Br)ccc4OC)cc3n2)c(C)c1.

What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]prop-2-enamide?

The InChIKey is SJTWFFWIBBHNHG-MDWZMJQESA-N. The full InChI is InChI=1S/C28H30BrN5O2/c1-6-33(7-2)22-10-11-26(19(4)14-22)34-31-24-15-18(3)23(17-25(24)32-34)30-28(35)13-8-20-16-21(29)9-12-27(20)36-5/h8-17H,6-7H2,1-5H3,(H,30,35)/b13-8+.

What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]prop-2-enamide?

(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]prop-2-enamide has a molecular weight of 548.49 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]prop-2-enamide is sourced from PubChem (CID 17319031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).