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

C33H42N4O3 — CID 134567428

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

4-amino-N-(2-ethyl-2-phenylbutyl)-3-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxybenzenecarboximidoyl]benzamide (PubChem CID 134567428) has the molecular formula C33H42N4O3 and a molecular weight of 542.72 g/mol. Its IUPAC name is 4-amino-N-(2-ethyl-2-phenylbutyl)-3-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxybenzenecarboximidoyl]benzamide.

Molecular Properties

• Compound Name: 4-amino-N-(2-ethyl-2-phenylbutyl)-3-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxybenzenecarboximidoyl]benzamide
• PubChem CID: 134567428
• Molecular Formula: C33H42N4O3
• Molecular Weight: 542.72 g/mol
• Exact Mass: 542.33
• IUPAC Name: 4-amino-N-(2-ethyl-2-phenylbutyl)-3-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxybenzenecarboximidoyl]benzamide
• SMILES: [H]/N=C(\c1ccc(OC2CCN(CCO)CC2)cc1)c1cc(C(=O)NCC(CC)(CC)c2ccccc2)ccc1N
• InChI: InChI=1S/C33H42N4O3/c1-3-33(4-2,26-8-6-5-7-9-26)23-36-32(39)25-12-15-30(34)29(22-25)31(35)24-10-13-27(14-11-24)40-28-16-18-37(19-17-28)20-21-38/h5-15,22,28,35,38H,3-4,16-21,23,34H2,1-2H3,(H,36,39)/b35-31+
• InChIKey: WPDOSSNMACRAKL-JSLDZMDGSA-N
• XLogP: 5.01
• TPSA: 111.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.72
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
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-(2-hydroxyethyl)piperidin-4-yl]oxybenzenecarboximidoyl]benzamide?

The IUPAC name of 4-amino-N-(2-ethyl-2-phenylbutyl)-3-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxybenzenecarboximidoyl]benzamide (CID 134567428) is 4-amino-N-(2-ethyl-2-phenylbutyl)-3-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxybenzenecarboximidoyl]benzamide.

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

The canonical SMILES for 4-amino-N-(2-ethyl-2-phenylbutyl)-3-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxybenzenecarboximidoyl]benzamide is [H]/N=C(\c1ccc(OC2CCN(CCO)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-(2-hydroxyethyl)piperidin-4-yl]oxybenzenecarboximidoyl]benzamide?

The InChIKey is WPDOSSNMACRAKL-JSLDZMDGSA-N. The full InChI is InChI=1S/C33H42N4O3/c1-3-33(4-2,26-8-6-5-7-9-26)23-36-32(39)25-12-15-30(34)29(22-25)31(35)24-10-13-27(14-11-24)40-28-16-18-37(19-17-28)20-21-38/h5-15,22,28,35,38H,3-4,16-21,23,34H2,1-2H3,(H,36,39)/b35-31+.

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

4-amino-N-(2-ethyl-2-phenylbutyl)-3-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxybenzenecarboximidoyl]benzamide has a molecular weight of 542.72 g/mol, XLogP of 5.01, 12 rotatable bonds, 4 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-(2-hydroxyethyl)piperidin-4-yl]oxybenzenecarboximidoyl]benzamide is sourced from PubChem (CID 134567428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).