N-[4-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide

C30H32ClN3O5 — CID 44532406

About N-[4-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide

N-[4-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide (PubChem CID 44532406) has the molecular formula C30H32ClN3O5 and a molecular weight of 550.06 g/mol. Its IUPAC name is N-[4-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide.

Molecular Properties

• Compound Name: N-[4-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide
• PubChem CID: 44532406
• Molecular Formula: C30H32ClN3O5
• Molecular Weight: 550.06 g/mol
• Exact Mass: 549.20
• IUPAC Name: N-[4-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide
• SMILES: O=C(NCCCCN1CCC(O)(c2ccc3c(c2)OCO3)CC1)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C30H32ClN3O5/c31-24-8-3-22(4-9-24)29(36)33-25-10-5-21(6-11-25)28(35)32-15-1-2-16-34-17-13-30(37,14-18-34)23-7-12-26-27(19-23)39-20-38-26/h3-12,19,37H,1-2,13-18,20H2,(H,32,35)(H,33,36)
• InChIKey: YWVRWBUUHCFUKR-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.06
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide?

The IUPAC name of N-[4-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide (CID 44532406) is N-[4-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide.

What is the SMILES notation for N-[4-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide?

The canonical SMILES for N-[4-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide is O=C(NCCCCN1CCC(O)(c2ccc3c(c2)OCO3)CC1)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1.

What is the InChIKey of N-[4-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide?

The InChIKey is YWVRWBUUHCFUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O5/c31-24-8-3-22(4-9-24)29(36)33-25-10-5-21(6-11-25)28(35)32-15-1-2-16-34-17-13-30(37,14-18-34)23-7-12-26-27(19-23)39-20-38-26/h3-12,19,37H,1-2,13-18,20H2,(H,32,35)(H,33,36).

What are the key properties of N-[4-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide?

N-[4-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide has a molecular weight of 550.06 g/mol, XLogP of 4.81, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide is sourced from PubChem (CID 44532406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).