N-[2-(3,4-dichlorophenyl)-4-[4-(C-ethyl-N-hydroxycarbonimidoyl)piperidin-1-yl]butyl]-N-methylbenzamide

C₂₆H₃₃Cl₂N₃O₂ — CID 71461711

About N-[2-(3,4-dichlorophenyl)-4-[4-(C-ethyl-N-hydroxycarbonimidoyl)piperidin-1-yl]butyl]-N-methylbenzamide

N-[2-(3,4-dichlorophenyl)-4-[4-(C-ethyl-N-hydroxycarbonimidoyl)piperidin-1-yl]butyl]-N-methylbenzamide (PubChem CID 71461711) has the molecular formula C₂₆H₃₃Cl₂N₃O₂ and a molecular weight of 490.48 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-[4-(C-ethyl-N-hydroxycarbonimidoyl)piperidin-1-yl]butyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dichlorophenyl)-4-[4-(C-ethyl-N-hydroxycarbonimidoyl)piperidin-1-yl]butyl]-N-methylbenzamide
• PubChem CID: 71461711
• Molecular Formula: C₂₆H₃₃Cl₂N₃O₂
• Molecular Weight: 490.48 g/mol
• Exact Mass: 489.19
• IUPAC Name: N-[2-(3,4-dichlorophenyl)-4-[4-(C-ethyl-N-hydroxycarbonimidoyl)piperidin-1-yl]butyl]-N-methylbenzamide
• SMILES: CCC(=NO)C1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
• InChI: InChI=1S/C26H33Cl2N3O2/c1-3-25(29-33)19-11-14-31(15-12-19)16-13-22(21-9-10-23(27)24(28)17-21)18-30(2)26(32)20-7-5-4-6-8-20/h4-10,17,19,22,33H,3,11-16,18H2,1-2H3
• InChIKey: PZTWDJKSLNKKSA-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 56.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.48
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-(C-ethyl-N-hydroxycarbonimidoyl)piperidin-1-yl]butyl]-N-methylbenzamide?

The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-(C-ethyl-N-hydroxycarbonimidoyl)piperidin-1-yl]butyl]-N-methylbenzamide (CID 71461711) is N-[2-(3,4-dichlorophenyl)-4-[4-(C-ethyl-N-hydroxycarbonimidoyl)piperidin-1-yl]butyl]-N-methylbenzamide.

What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-[4-(C-ethyl-N-hydroxycarbonimidoyl)piperidin-1-yl]butyl]-N-methylbenzamide?

The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-[4-(C-ethyl-N-hydroxycarbonimidoyl)piperidin-1-yl]butyl]-N-methylbenzamide is CCC(=NO)C1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1.

What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-[4-(C-ethyl-N-hydroxycarbonimidoyl)piperidin-1-yl]butyl]-N-methylbenzamide?

The InChIKey is PZTWDJKSLNKKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33Cl2N3O2/c1-3-25(29-33)19-11-14-31(15-12-19)16-13-22(21-9-10-23(27)24(28)17-21)18-30(2)26(32)20-7-5-4-6-8-20/h4-10,17,19,22,33H,3,11-16,18H2,1-2H3.

What are the key properties of N-[2-(3,4-dichlorophenyl)-4-[4-(C-ethyl-N-hydroxycarbonimidoyl)piperidin-1-yl]butyl]-N-methylbenzamide?

N-[2-(3,4-dichlorophenyl)-4-[4-(C-ethyl-N-hydroxycarbonimidoyl)piperidin-1-yl]butyl]-N-methylbenzamide has a molecular weight of 490.48 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dichlorophenyl)-4-[4-(C-ethyl-N-hydroxycarbonimidoyl)piperidin-1-yl]butyl]-N-methylbenzamide is sourced from PubChem (CID 71461711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 71461711 — identifiers, structure, computed properties (public domain)

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