[2-(3,4-dichlorophenyl)-1-[methyl(2-methylpropanoyl)amino]pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid

C22H32Cl2N2O3 — CID 69496019

About [2-(3,4-dichlorophenyl)-1-[methyl(2-methylpropanoyl)amino]pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid

[2-(3,4-dichlorophenyl)-1-[methyl(2-methylpropanoyl)amino]pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid (PubChem CID 69496019) has the molecular formula C22H32Cl2N2O3 and a molecular weight of 443.42 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-1-[methyl(2-methylpropanoyl)amino]pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid.

Molecular Properties

• Compound Name: [2-(3,4-dichlorophenyl)-1-[methyl(2-methylpropanoyl)amino]pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid
• PubChem CID: 69496019
• Molecular Formula: C22H32Cl2N2O3
• Molecular Weight: 443.42 g/mol
• Exact Mass: 442.18
• IUPAC Name: [2-(3,4-dichlorophenyl)-1-[methyl(2-methylpropanoyl)amino]pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid
• SMILES: C=CCC(CN(C)C(=O)C(C)C)(c1ccc(Cl)c(Cl)c1)N(CC(C)(C)C)C(=O)O
• InChI: InChI=1S/C22H32Cl2N2O3/c1-8-11-22(14-25(7)19(27)15(2)3,16-9-10-17(23)18(24)12-16)26(20(28)29)13-21(4,5)6/h8-10,12,15H,1,11,13-14H2,2-7H3,(H,28,29)
• InChIKey: MHOYDUFDOZIOMG-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.42
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)-1-[methyl(2-methylpropanoyl)amino]pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid?

The IUPAC name of [2-(3,4-dichlorophenyl)-1-[methyl(2-methylpropanoyl)amino]pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid (CID 69496019) is [2-(3,4-dichlorophenyl)-1-[methyl(2-methylpropanoyl)amino]pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid.

What is the SMILES notation for [2-(3,4-dichlorophenyl)-1-[methyl(2-methylpropanoyl)amino]pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid?

The canonical SMILES for [2-(3,4-dichlorophenyl)-1-[methyl(2-methylpropanoyl)amino]pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid is C=CCC(CN(C)C(=O)C(C)C)(c1ccc(Cl)c(Cl)c1)N(CC(C)(C)C)C(=O)O.

What is the InChIKey of [2-(3,4-dichlorophenyl)-1-[methyl(2-methylpropanoyl)amino]pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid?

The InChIKey is MHOYDUFDOZIOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32Cl2N2O3/c1-8-11-22(14-25(7)19(27)15(2)3,16-9-10-17(23)18(24)12-16)26(20(28)29)13-21(4,5)6/h8-10,12,15H,1,11,13-14H2,2-7H3,(H,28,29).

What are the key properties of [2-(3,4-dichlorophenyl)-1-[methyl(2-methylpropanoyl)amino]pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid?

[2-(3,4-dichlorophenyl)-1-[methyl(2-methylpropanoyl)amino]pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid has a molecular weight of 443.42 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4-dichlorophenyl)-1-[methyl(2-methylpropanoyl)amino]pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid is sourced from PubChem (CID 69496019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).