3-[3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-5-[(2-phenylethylamino)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide

C33H42N6O — CID 118542818

About 3-[3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-5-[(2-phenylethylamino)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide

3-[3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-5-[(2-phenylethylamino)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide (PubChem CID 118542818) has the molecular formula C33H42N6O and a molecular weight of 538.74 g/mol. Its IUPAC name is 3-[3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-5-[(2-phenylethylamino)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 3-[3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-5-[(2-phenylethylamino)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide
• PubChem CID: 118542818
• Molecular Formula: C33H42N6O
• Molecular Weight: 538.74 g/mol
• Exact Mass: 538.34
• IUPAC Name: 3-[3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-5-[(2-phenylethylamino)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1cccc(N2CC(CNCCc3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
• InChI: InChI=1S/C33H42N6O/c34-32(35)30-12-7-13-31(20-30)39-25-29(21-36-17-14-26-8-3-1-4-9-26)24-38(33(39)40)23-28-15-18-37(19-16-28)22-27-10-5-2-6-11-27/h1-13,20,28-29,36H,14-19,21-25H2,(H3,34,35)
• InChIKey: RNHZTQXQCNFIBS-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 88.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.74
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-5-[(2-phenylethylamino)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide?

The IUPAC name of 3-[3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-5-[(2-phenylethylamino)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide (CID 118542818) is 3-[3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-5-[(2-phenylethylamino)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide.

What is the SMILES notation for 3-[3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-5-[(2-phenylethylamino)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide?

The canonical SMILES for 3-[3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-5-[(2-phenylethylamino)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(N2CC(CNCCc3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1.

What is the InChIKey of 3-[3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-5-[(2-phenylethylamino)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide?

The InChIKey is RNHZTQXQCNFIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O/c34-32(35)30-12-7-13-31(20-30)39-25-29(21-36-17-14-26-8-3-1-4-9-26)24-38(33(39)40)23-28-15-18-37(19-16-28)22-27-10-5-2-6-11-27/h1-13,20,28-29,36H,14-19,21-25H2,(H3,34,35).

What are the key properties of 3-[3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-5-[(2-phenylethylamino)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide?

3-[3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-5-[(2-phenylethylamino)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide has a molecular weight of 538.74 g/mol, XLogP of 4.57, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-5-[(2-phenylethylamino)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide is sourced from PubChem (CID 118542818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).