2-[(1-benzylpiperidin-4-yl)amino]-1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)-4-(hydroxymethyl)piperazin-4-ium-1-yl]ethanone

C34H41Cl2N4O3+ — CID 19610210

About 2-[(1-benzylpiperidin-4-yl)amino]-1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)-4-(hydroxymethyl)piperazin-4-ium-1-yl]ethanone

2-[(1-benzylpiperidin-4-yl)amino]-1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)-4-(hydroxymethyl)piperazin-4-ium-1-yl]ethanone (PubChem CID 19610210) has the molecular formula C34H41Cl2N4O3+ and a molecular weight of 624.63 g/mol. Its IUPAC name is 2-[(1-benzylpiperidin-4-yl)amino]-1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)-4-(hydroxymethyl)piperazin-4-ium-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(1-benzylpiperidin-4-yl)amino]-1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)-4-(hydroxymethyl)piperazin-4-ium-1-yl]ethanone
• PubChem CID: 19610210
• Molecular Formula: C34H41Cl2N4O3+
• Molecular Weight: 624.63 g/mol
• Exact Mass: 623.26
• IUPAC Name: 2-[(1-benzylpiperidin-4-yl)amino]-1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)-4-(hydroxymethyl)piperazin-4-ium-1-yl]ethanone
• SMILES: Cc1cc(C)cc(C(=O)[N+]2(CO)CCN(C(=O)CNC3CCN(Cc4ccccc4)CC3)C(c3ccc(Cl)c(Cl)c3)C2)c1
• InChI: InChI=1S/C34H41Cl2N4O3/c1-24-16-25(2)18-28(17-24)34(43)40(23-41)15-14-39(32(22-40)27-8-9-30(35)31(36)19-27)33(42)20-37-29-10-12-38(13-11-29)21-26-6-4-3-5-7-26/h3-9,16-19,29,32,37,41H,10-15,20-23H2,1-2H3/q+1
• InChIKey: VGPHNEAIOOAQLA-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.63
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpiperidin-4-yl)amino]-1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)-4-(hydroxymethyl)piperazin-4-ium-1-yl]ethanone?

The IUPAC name of 2-[(1-benzylpiperidin-4-yl)amino]-1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)-4-(hydroxymethyl)piperazin-4-ium-1-yl]ethanone (CID 19610210) is 2-[(1-benzylpiperidin-4-yl)amino]-1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)-4-(hydroxymethyl)piperazin-4-ium-1-yl]ethanone.

What is the SMILES notation for 2-[(1-benzylpiperidin-4-yl)amino]-1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)-4-(hydroxymethyl)piperazin-4-ium-1-yl]ethanone?

The canonical SMILES for 2-[(1-benzylpiperidin-4-yl)amino]-1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)-4-(hydroxymethyl)piperazin-4-ium-1-yl]ethanone is Cc1cc(C)cc(C(=O)[N+]2(CO)CCN(C(=O)CNC3CCN(Cc4ccccc4)CC3)C(c3ccc(Cl)c(Cl)c3)C2)c1.

What is the InChIKey of 2-[(1-benzylpiperidin-4-yl)amino]-1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)-4-(hydroxymethyl)piperazin-4-ium-1-yl]ethanone?

The InChIKey is VGPHNEAIOOAQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41Cl2N4O3/c1-24-16-25(2)18-28(17-24)34(43)40(23-41)15-14-39(32(22-40)27-8-9-30(35)31(36)19-27)33(42)20-37-29-10-12-38(13-11-29)21-26-6-4-3-5-7-26/h3-9,16-19,29,32,37,41H,10-15,20-23H2,1-2H3/q+1.

What are the key properties of 2-[(1-benzylpiperidin-4-yl)amino]-1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)-4-(hydroxymethyl)piperazin-4-ium-1-yl]ethanone?

2-[(1-benzylpiperidin-4-yl)amino]-1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)-4-(hydroxymethyl)piperazin-4-ium-1-yl]ethanone has a molecular weight of 624.63 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-benzylpiperidin-4-yl)amino]-1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)-4-(hydroxymethyl)piperazin-4-ium-1-yl]ethanone is sourced from PubChem (CID 19610210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).