2-(4-iodo-3-methylanilino)-N-[(Z)-[(Z)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide

C22H26IN3O — CID 25286171

About 2-(4-iodo-3-methylanilino)-N-[(Z)-[(Z)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide

2-(4-iodo-3-methylanilino)-N-[(Z)-[(Z)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide (PubChem CID 25286171) has the molecular formula C22H26IN3O and a molecular weight of 475.37 g/mol. Its IUPAC name is 2-(4-iodo-3-methylanilino)-N-[(Z)-[(Z)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide.

Molecular Properties

• Compound Name: 2-(4-iodo-3-methylanilino)-N-[(Z)-[(Z)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide
• PubChem CID: 25286171
• Molecular Formula: C22H26IN3O
• Molecular Weight: 475.37 g/mol
• Exact Mass: 475.11
• IUPAC Name: 2-(4-iodo-3-methylanilino)-N-[(Z)-[(Z)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide
• SMILES: CC(/C=N\NC(=O)CNc1ccc(I)c(C)c1)=C/c1ccc(C(C)C)cc1
• InChI: InChI=1S/C22H26IN3O/c1-15(2)19-7-5-18(6-8-19)11-16(3)13-25-26-22(27)14-24-20-9-10-21(23)17(4)12-20/h5-13,15,24H,14H2,1-4H3,(H,26,27)/b16-11-,25-13-
• InChIKey: QJIXQLGNCDPQPQ-LHCPMQCISA-N
• XLogP: 5.34
• TPSA: 53.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.37
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(4-iodo-3-methylanilino)-N-[(Z)-[(Z)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide (CID 25286171) is 2-(4-iodo-3-methylanilino)-N-[(Z)-[(Z)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide.

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

The canonical SMILES for 2-(4-iodo-3-methylanilino)-N-[(Z)-[(Z)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide is CC(/C=N\NC(=O)CNc1ccc(I)c(C)c1)=C/c1ccc(C(C)C)cc1.

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

The InChIKey is QJIXQLGNCDPQPQ-LHCPMQCISA-N. The full InChI is InChI=1S/C22H26IN3O/c1-15(2)19-7-5-18(6-8-19)11-16(3)13-25-26-22(27)14-24-20-9-10-21(23)17(4)12-20/h5-13,15,24H,14H2,1-4H3,(H,26,27)/b16-11-,25-13-.

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

2-(4-iodo-3-methylanilino)-N-[(Z)-[(Z)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide has a molecular weight of 475.37 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-iodo-3-methylanilino)-N-[(Z)-[(Z)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]acetamide is sourced from PubChem (CID 25286171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).