4-tert-butylbenzamide

CAS No.：

Cat. No.: SC25849

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Product Name :4-tert-butylbenzamide

Cat. No.: :SC25849

Purity / Specification :—

CAS No. :56108-12-4

MDL No. :MFCD0001713

Molecular Formula :C₁₁H₁₅NO

LogP :2.50

Molecular Weight :177.25

TPSA :43.1

Category :Building Blocks

HSN Code :—

SMILES Code :CC(C)(C)C1=CC=C(C=C1)C(=O)N

Melting Point :—

InChI Key : :VIPMBJSGYWWHAO-UHFFFAOYSA-N

Boiling Point :No data available

Application Note

AI Generated

Generated by AI. Verify before use in regulatory documents.

Lipinski & ADMET Properties

Computational estimate

Lipinski Rule of 5

✓ PASS

MW ≤ 500 Da✓ 177.2 Da

LogP ≤ 5✓ 2.50

HBD ≤ 5✓ 1

HBA ≤ 10✓ 1

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

70/100

Good drug-like profile

Predicted LogP

2.50log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 43.1Å² · Threshold: <60 CNS+ · 60–90 CNS± · >90 CNS−

Requires experimental confirmation.

⚠ These are computational estimates based on Lipinski & Veber physicochemical rules. They are not validated ADMET predictions and must not be used for clinical, regulatory, or safety decisions. For research use only.