N-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]propanamide

C₂₄H₃₁ClN₂O₃ — CID 132711782

About N-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]propanamide

N-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]propanamide (PubChem CID 132711782) has the molecular formula C₂₄H₃₁ClN₂O₃ and a molecular weight of 430.98 g/mol. Its IUPAC name is N-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: N-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]propanamide
• PubChem CID: 132711782
• Molecular Formula: C₂₄H₃₁ClN₂O₃
• Molecular Weight: 430.98 g/mol
• Exact Mass: 430.20
• IUPAC Name: N-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]propanamide
• SMILES: CCCCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)c(C)c1
• InChI: InChI=1S/C24H31ClN2O3/c1-5-6-13-26-24(29)19(4)27(15-20-8-10-21(25)11-9-20)23(28)16-30-22-12-7-17(2)18(3)14-22/h7-12,14,19H,5-6,13,15-16H2,1-4H3,(H,26,29)
• InChIKey: HPEQKEXJSJWEBJ-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.98
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]propanamide?

The IUPAC name of N-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]propanamide (CID 132711782) is N-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]propanamide.

What is the SMILES notation for N-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]propanamide?

The canonical SMILES for N-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)c(C)c1.

What is the InChIKey of N-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]propanamide?

The InChIKey is HPEQKEXJSJWEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O3/c1-5-6-13-26-24(29)19(4)27(15-20-8-10-21(25)11-9-20)23(28)16-30-22-12-7-17(2)18(3)14-22/h7-12,14,19H,5-6,13,15-16H2,1-4H3,(H,26,29).

What are the key properties of N-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]propanamide?

N-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]propanamide has a molecular weight of 430.98 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]propanamide is sourced from PubChem (CID 132711782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 132711782 — identifiers, structure, computed properties (public domain)

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