2-(2,6-dibromo-4-methylanilino)-N-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide

C22H25Br2N3O — CID 4028495

About 2-(2,6-dibromo-4-methylanilino)-N-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide

2-(2,6-dibromo-4-methylanilino)-N-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide (PubChem CID 4028495) has the molecular formula C22H25Br2N3O and a molecular weight of 507.27 g/mol. Its IUPAC name is 2-(2,6-dibromo-4-methylanilino)-N-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide.

Molecular Properties

• Compound Name: 2-(2,6-dibromo-4-methylanilino)-N-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide
• PubChem CID: 4028495
• Molecular Formula: C22H25Br2N3O
• Molecular Weight: 507.27 g/mol
• Exact Mass: 505.04
• IUPAC Name: 2-(2,6-dibromo-4-methylanilino)-N-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide
• SMILES: CC(C=NNC(=O)CNc1c(Br)cc(C)cc1Br)=Cc1ccc(C(C)C)cc1
• InChI: InChI=1S/C22H25Br2N3O/c1-14(2)18-7-5-17(6-8-18)9-16(4)12-26-27-21(28)13-25-22-19(23)10-15(3)11-20(22)24/h5-12,14,25H,13H2,1-4H3,(H,27,28)
• InChIKey: UKMPYBLTJCJTGG-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 53.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.27
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dibromo-4-methylanilino)-N-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide?

The IUPAC name of 2-(2,6-dibromo-4-methylanilino)-N-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide (CID 4028495) is 2-(2,6-dibromo-4-methylanilino)-N-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide.

What is the SMILES notation for 2-(2,6-dibromo-4-methylanilino)-N-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide?

The canonical SMILES for 2-(2,6-dibromo-4-methylanilino)-N-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide is CC(C=NNC(=O)CNc1c(Br)cc(C)cc1Br)=Cc1ccc(C(C)C)cc1.

What is the InChIKey of 2-(2,6-dibromo-4-methylanilino)-N-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide?

The InChIKey is UKMPYBLTJCJTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Br2N3O/c1-14(2)18-7-5-17(6-8-18)9-16(4)12-26-27-21(28)13-25-22-19(23)10-15(3)11-20(22)24/h5-12,14,25H,13H2,1-4H3,(H,27,28).

What are the key properties of 2-(2,6-dibromo-4-methylanilino)-N-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide?

2-(2,6-dibromo-4-methylanilino)-N-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide has a molecular weight of 507.27 g/mol, XLogP of 6.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dibromo-4-methylanilino)-N-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide is sourced from PubChem (CID 4028495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).