2-(4-chloro-2-methylanilino)-N-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]butanamide

C24H30ClN3O — CID 5101093

About 2-(4-chloro-2-methylanilino)-N-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]butanamide

2-(4-chloro-2-methylanilino)-N-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]butanamide (PubChem CID 5101093) has the molecular formula C24H30ClN3O and a molecular weight of 411.98 g/mol. Its IUPAC name is 2-(4-chloro-2-methylanilino)-N-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]butanamide.

Molecular Properties

• Compound Name: 2-(4-chloro-2-methylanilino)-N-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]butanamide
• PubChem CID: 5101093
• Molecular Formula: C24H30ClN3O
• Molecular Weight: 411.98 g/mol
• Exact Mass: 411.21
• IUPAC Name: 2-(4-chloro-2-methylanilino)-N-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]butanamide
• SMILES: CCC(Nc1ccc(Cl)cc1C)C(=O)NN=CC(C)=Cc1ccc(C(C)C)cc1
• InChI: InChI=1S/C24H30ClN3O/c1-6-22(27-23-12-11-21(25)14-18(23)5)24(29)28-26-15-17(4)13-19-7-9-20(10-8-19)16(2)3/h7-16,22,27H,6H2,1-5H3,(H,28,29)
• InChIKey: OAKYMHYUFYJLQB-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 53.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.98
LogP ≤ 5	6.17
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-(4-chloro-2-methylanilino)-N-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]butanamide?

The IUPAC name of 2-(4-chloro-2-methylanilino)-N-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]butanamide (CID 5101093) is 2-(4-chloro-2-methylanilino)-N-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]butanamide.

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

The canonical SMILES for 2-(4-chloro-2-methylanilino)-N-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]butanamide is CCC(Nc1ccc(Cl)cc1C)C(=O)NN=CC(C)=Cc1ccc(C(C)C)cc1.

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

The InChIKey is OAKYMHYUFYJLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O/c1-6-22(27-23-12-11-21(25)14-18(23)5)24(29)28-26-15-17(4)13-19-7-9-20(10-8-19)16(2)3/h7-16,22,27H,6H2,1-5H3,(H,28,29).

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

2-(4-chloro-2-methylanilino)-N-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]butanamide has a molecular weight of 411.98 g/mol, XLogP of 6.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-2-methylanilino)-N-[[2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]butanamide is sourced from PubChem (CID 5101093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).