N-[2-[2-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]-4-[1-(4-propan-2-ylpyrazol-1-yl)ethyl]benzamide

C30H49N3O5 — CID 167386732

About N-[2-[2-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]-4-[1-(4-propan-2-ylpyrazol-1-yl)ethyl]benzamide

N-[2-[2-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]-4-[1-(4-propan-2-ylpyrazol-1-yl)ethyl]benzamide (PubChem CID 167386732) has the molecular formula C30H49N3O5 and a molecular weight of 531.74 g/mol. Its IUPAC name is N-[2-[2-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]-4-[1-(4-propan-2-ylpyrazol-1-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]-4-[1-(4-propan-2-ylpyrazol-1-yl)ethyl]benzamide
• PubChem CID: 167386732
• Molecular Formula: C30H49N3O5
• Molecular Weight: 531.74 g/mol
• Exact Mass: 531.37
• IUPAC Name: N-[2-[2-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]-4-[1-(4-propan-2-ylpyrazol-1-yl)ethyl]benzamide
• SMILES: CC(C)c1cnn(C(C)c2ccc(C(=O)NCCOCCOCCOCCOCCCC(C)(C)C)cc2)c1
• InChI: InChI=1S/C30H49N3O5/c1-24(2)28-22-32-33(23-28)25(3)26-8-10-27(11-9-26)29(34)31-13-15-36-17-19-38-21-20-37-18-16-35-14-7-12-30(4,5)6/h8-11,22-25H,7,12-21H2,1-6H3,(H,31,34)
• InChIKey: ILGAVGOCXJZUEU-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.74
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]-4-[1-(4-propan-2-ylpyrazol-1-yl)ethyl]benzamide?

The IUPAC name of N-[2-[2-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]-4-[1-(4-propan-2-ylpyrazol-1-yl)ethyl]benzamide (CID 167386732) is N-[2-[2-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]-4-[1-(4-propan-2-ylpyrazol-1-yl)ethyl]benzamide.

What is the SMILES notation for N-[2-[2-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]-4-[1-(4-propan-2-ylpyrazol-1-yl)ethyl]benzamide?

The canonical SMILES for N-[2-[2-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]-4-[1-(4-propan-2-ylpyrazol-1-yl)ethyl]benzamide is CC(C)c1cnn(C(C)c2ccc(C(=O)NCCOCCOCCOCCOCCCC(C)(C)C)cc2)c1.

What is the InChIKey of N-[2-[2-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]-4-[1-(4-propan-2-ylpyrazol-1-yl)ethyl]benzamide?

The InChIKey is ILGAVGOCXJZUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N3O5/c1-24(2)28-22-32-33(23-28)25(3)26-8-10-27(11-9-26)29(34)31-13-15-36-17-19-38-21-20-37-18-16-35-14-7-12-30(4,5)6/h8-11,22-25H,7,12-21H2,1-6H3,(H,31,34).

What are the key properties of N-[2-[2-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]-4-[1-(4-propan-2-ylpyrazol-1-yl)ethyl]benzamide?

N-[2-[2-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]-4-[1-(4-propan-2-ylpyrazol-1-yl)ethyl]benzamide has a molecular weight of 531.74 g/mol, XLogP of 5.24, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]-4-[1-(4-propan-2-ylpyrazol-1-yl)ethyl]benzamide is sourced from PubChem (CID 167386732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).