4-amino-N-(2-ethyl-2-phenylbutyl)-3-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxybenzenecarboximidoyl]benzamide

C34H42N4O3 — CID 123660318

About 4-amino-N-(2-ethyl-2-phenylbutyl)-3-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxybenzenecarboximidoyl]benzamide

4-amino-N-(2-ethyl-2-phenylbutyl)-3-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxybenzenecarboximidoyl]benzamide (PubChem CID 123660318) has the molecular formula C34H42N4O3 and a molecular weight of 554.74 g/mol. Its IUPAC name is 4-amino-N-(2-ethyl-2-phenylbutyl)-3-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxybenzenecarboximidoyl]benzamide.

Molecular Properties

• Compound Name: 4-amino-N-(2-ethyl-2-phenylbutyl)-3-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxybenzenecarboximidoyl]benzamide
• PubChem CID: 123660318
• Molecular Formula: C34H42N4O3
• Molecular Weight: 554.74 g/mol
• Exact Mass: 554.33
• IUPAC Name: 4-amino-N-(2-ethyl-2-phenylbutyl)-3-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxybenzenecarboximidoyl]benzamide
• SMILES: [H]/N=C(\c1ccc(OC2CCN(C3COC3)CC2)cc1)c1cc(C(=O)NCC(CC)(CC)c2ccccc2)ccc1N
• InChI: InChI=1S/C34H42N4O3/c1-3-34(4-2,26-8-6-5-7-9-26)23-37-33(39)25-12-15-31(35)30(20-25)32(36)24-10-13-28(14-11-24)41-29-16-18-38(19-17-29)27-21-40-22-27/h5-15,20,27,29,36H,3-4,16-19,21-23,35H2,1-2H3,(H,37,39)/b36-32+
• InChIKey: GPKGMKJUMCYIEY-WIKZRCHHSA-N
• XLogP: 5.41
• TPSA: 100.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.74
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-ethyl-2-phenylbutyl)-3-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxybenzenecarboximidoyl]benzamide?

The IUPAC name of 4-amino-N-(2-ethyl-2-phenylbutyl)-3-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxybenzenecarboximidoyl]benzamide (CID 123660318) is 4-amino-N-(2-ethyl-2-phenylbutyl)-3-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxybenzenecarboximidoyl]benzamide.

What is the SMILES notation for 4-amino-N-(2-ethyl-2-phenylbutyl)-3-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxybenzenecarboximidoyl]benzamide?

The canonical SMILES for 4-amino-N-(2-ethyl-2-phenylbutyl)-3-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxybenzenecarboximidoyl]benzamide is [H]/N=C(\c1ccc(OC2CCN(C3COC3)CC2)cc1)c1cc(C(=O)NCC(CC)(CC)c2ccccc2)ccc1N.

What is the InChIKey of 4-amino-N-(2-ethyl-2-phenylbutyl)-3-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxybenzenecarboximidoyl]benzamide?

The InChIKey is GPKGMKJUMCYIEY-WIKZRCHHSA-N. The full InChI is InChI=1S/C34H42N4O3/c1-3-34(4-2,26-8-6-5-7-9-26)23-37-33(39)25-12-15-31(35)30(20-25)32(36)24-10-13-28(14-11-24)41-29-16-18-38(19-17-29)27-21-40-22-27/h5-15,20,27,29,36H,3-4,16-19,21-23,35H2,1-2H3,(H,37,39)/b36-32+.

What are the key properties of 4-amino-N-(2-ethyl-2-phenylbutyl)-3-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxybenzenecarboximidoyl]benzamide?

4-amino-N-(2-ethyl-2-phenylbutyl)-3-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxybenzenecarboximidoyl]benzamide has a molecular weight of 554.74 g/mol, XLogP of 5.41, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-(2-ethyl-2-phenylbutyl)-3-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxybenzenecarboximidoyl]benzamide is sourced from PubChem (CID 123660318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).