4-tert-butyl-N-[4-[[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]carbamoyl]phenyl]benzamide

C31H37N3O4 — CID 17093395

About 4-tert-butyl-N-[4-[[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]carbamoyl]phenyl]benzamide

4-tert-butyl-N-[4-[[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]carbamoyl]phenyl]benzamide (PubChem CID 17093395) has the molecular formula C31H37N3O4 and a molecular weight of 515.65 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]carbamoyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[4-[[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]carbamoyl]phenyl]benzamide
• PubChem CID: 17093395
• Molecular Formula: C31H37N3O4
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.28
• IUPAC Name: 4-tert-butyl-N-[4-[[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]carbamoyl]phenyl]benzamide
• SMILES: CCC(C)(C)c1ccc(OCC(=O)NNC(=O)c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1
• InChI: InChI=1S/C31H37N3O4/c1-7-31(5,6)24-14-18-26(19-15-24)38-20-27(35)33-34-29(37)22-10-16-25(17-11-22)32-28(36)21-8-12-23(13-9-21)30(2,3)4/h8-19H,7,20H2,1-6H3,(H,32,36)(H,33,35)(H,34,37)
• InChIKey: UOBSSXHMEWAPOA-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.65
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]carbamoyl]phenyl]benzamide?

The IUPAC name of 4-tert-butyl-N-[4-[[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]carbamoyl]phenyl]benzamide (CID 17093395) is 4-tert-butyl-N-[4-[[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]carbamoyl]phenyl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[4-[[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]carbamoyl]phenyl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[4-[[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]carbamoyl]phenyl]benzamide is CCC(C)(C)c1ccc(OCC(=O)NNC(=O)c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1.

What is the InChIKey of 4-tert-butyl-N-[4-[[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]carbamoyl]phenyl]benzamide?

The InChIKey is UOBSSXHMEWAPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O4/c1-7-31(5,6)24-14-18-26(19-15-24)38-20-27(35)33-34-29(37)22-10-16-25(17-11-22)32-28(36)21-8-12-23(13-9-21)30(2,3)4/h8-19H,7,20H2,1-6H3,(H,32,36)(H,33,35)(H,34,37).

What are the key properties of 4-tert-butyl-N-[4-[[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]carbamoyl]phenyl]benzamide?

4-tert-butyl-N-[4-[[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]carbamoyl]phenyl]benzamide has a molecular weight of 515.65 g/mol, XLogP of 5.76, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[4-[[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 17093395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).