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

C21H22Br3N3O — CID 4588805

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

N-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]-2-(2,4,6-tribromoanilino)acetamide (PubChem CID 4588805) has the molecular formula C21H22Br3N3O and a molecular weight of 572.14 g/mol. Its IUPAC name is N-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]-2-(2,4,6-tribromoanilino)acetamide.

Molecular Properties

• Compound Name: N-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]-2-(2,4,6-tribromoanilino)acetamide
• PubChem CID: 4588805
• Molecular Formula: C21H22Br3N3O
• Molecular Weight: 572.14 g/mol
• Exact Mass: 568.93
• IUPAC Name: N-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]-2-(2,4,6-tribromoanilino)acetamide
• SMILES: CC(C=NNC(=O)CNc1c(Br)cc(Br)cc1Br)=Cc1ccc(C(C)C)cc1
• InChI: InChI=1S/C21H22Br3N3O/c1-13(2)16-6-4-15(5-7-16)8-14(3)11-26-27-20(28)12-25-21-18(23)9-17(22)10-19(21)24/h4-11,13,25H,12H2,1-3H3,(H,27,28)
• InChIKey: NDOSVTCZDOPACK-UHFFFAOYSA-N
• XLogP: 6.71
• 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	572.14
LogP ≤ 5	6.71
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 N-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]-2-(2,4,6-tribromoanilino)acetamide?

The IUPAC name of N-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]-2-(2,4,6-tribromoanilino)acetamide (CID 4588805) is N-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]-2-(2,4,6-tribromoanilino)acetamide.

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

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

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

The InChIKey is NDOSVTCZDOPACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Br3N3O/c1-13(2)16-6-4-15(5-7-16)8-14(3)11-26-27-20(28)12-25-21-18(23)9-17(22)10-19(21)24/h4-11,13,25H,12H2,1-3H3,(H,27,28).

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

N-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]-2-(2,4,6-tribromoanilino)acetamide has a molecular weight of 572.14 g/mol, XLogP of 6.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]-2-(2,4,6-tribromoanilino)acetamide is sourced from PubChem (CID 4588805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).