N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-N'-(2-methylpropyl)propanediamide

C₁₆H₂₃ClN₂O₃ — CID 108958078

About N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-N'-(2-methylpropyl)propanediamide

N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-N'-(2-methylpropyl)propanediamide (PubChem CID 108958078) has the molecular formula C₁₆H₂₃ClN₂O₃ and a molecular weight of 326.82 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-N'-(2-methylpropyl)propanediamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-N'-(2-methylpropyl)propanediamide
• PubChem CID: 108958078
• Molecular Formula: C₁₆H₂₃ClN₂O₃
• Molecular Weight: 326.82 g/mol
• Exact Mass: 326.14
• IUPAC Name: N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-N'-(2-methylpropyl)propanediamide
• SMILES: COc1ccc(NC(=O)C(C)(C)C(=O)NCC(C)C)cc1Cl
• InChI: InChI=1S/C16H23ClN2O3/c1-10(2)9-18-14(20)16(3,4)15(21)19-11-6-7-13(22-5)12(17)8-11/h6-8,10H,9H2,1-5H3,(H,18,20)(H,19,21)
• InChIKey: RBJOPTCIGPRWMG-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.82
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-N'-(2-methylpropyl)propanediamide?

The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-N'-(2-methylpropyl)propanediamide (CID 108958078) is N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-N'-(2-methylpropyl)propanediamide.

What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-N'-(2-methylpropyl)propanediamide?

The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-N'-(2-methylpropyl)propanediamide is COc1ccc(NC(=O)C(C)(C)C(=O)NCC(C)C)cc1Cl.

What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-N'-(2-methylpropyl)propanediamide?

The InChIKey is RBJOPTCIGPRWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-10(2)9-18-14(20)16(3,4)15(21)19-11-6-7-13(22-5)12(17)8-11/h6-8,10H,9H2,1-5H3,(H,18,20)(H,19,21).

What are the key properties of N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-N'-(2-methylpropyl)propanediamide?

N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-N'-(2-methylpropyl)propanediamide has a molecular weight of 326.82 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-N'-(2-methylpropyl)propanediamide is sourced from PubChem (CID 108958078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 108958078 — identifiers, structure, computed properties (public domain)

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