2-(4-benzylpiperidin-1-yl)-5-(decanoylamino)-N-(3-morpholin-4-ylpropyl)benzamide

C36H54N4O3 — CID 42659443

About 2-(4-benzylpiperidin-1-yl)-5-(decanoylamino)-N-(3-morpholin-4-ylpropyl)benzamide

2-(4-benzylpiperidin-1-yl)-5-(decanoylamino)-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 42659443) has the molecular formula C36H54N4O3 and a molecular weight of 590.85 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-5-(decanoylamino)-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 2-(4-benzylpiperidin-1-yl)-5-(decanoylamino)-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 42659443
• Molecular Formula: C36H54N4O3
• Molecular Weight: 590.85 g/mol
• Exact Mass: 590.42
• IUPAC Name: 2-(4-benzylpiperidin-1-yl)-5-(decanoylamino)-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: CCCCCCCCCC(=O)Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NCCCN2CCOCC2)c1
• InChI: InChI=1S/C36H54N4O3/c1-2-3-4-5-6-7-11-15-35(41)38-32-16-17-34(40-22-18-31(19-23-40)28-30-13-9-8-10-14-30)33(29-32)36(42)37-20-12-21-39-24-26-43-27-25-39/h8-10,13-14,16-17,29,31H,2-7,11-12,15,18-28H2,1H3,(H,37,42)(H,38,41)
• InChIKey: HDTSVXSFTTTZPV-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.85
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-(decanoylamino)-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-(decanoylamino)-N-(3-morpholin-4-ylpropyl)benzamide (CID 42659443) is 2-(4-benzylpiperidin-1-yl)-5-(decanoylamino)-N-(3-morpholin-4-ylpropyl)benzamide.

What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-5-(decanoylamino)-N-(3-morpholin-4-ylpropyl)benzamide?

The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-5-(decanoylamino)-N-(3-morpholin-4-ylpropyl)benzamide is CCCCCCCCCC(=O)Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NCCCN2CCOCC2)c1.

What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-5-(decanoylamino)-N-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is HDTSVXSFTTTZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N4O3/c1-2-3-4-5-6-7-11-15-35(41)38-32-16-17-34(40-22-18-31(19-23-40)28-30-13-9-8-10-14-30)33(29-32)36(42)37-20-12-21-39-24-26-43-27-25-39/h8-10,13-14,16-17,29,31H,2-7,11-12,15,18-28H2,1H3,(H,37,42)(H,38,41).

What are the key properties of 2-(4-benzylpiperidin-1-yl)-5-(decanoylamino)-N-(3-morpholin-4-ylpropyl)benzamide?

2-(4-benzylpiperidin-1-yl)-5-(decanoylamino)-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 590.85 g/mol, XLogP of 6.68, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzylpiperidin-1-yl)-5-(decanoylamino)-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 42659443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).