benzyl N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]carbamate

C28H31N3O5 — CID 16802895

About benzyl N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]carbamate

benzyl N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]carbamate (PubChem CID 16802895) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is benzyl N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]carbamate
• PubChem CID: 16802895
• Molecular Formula: C28H31N3O5
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.23
• IUPAC Name: benzyl N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]carbamate
• SMILES: COc1ccc(N2CCN(C(CNC(=O)OCc3ccccc3)c3ccc4c(c3)OCO4)CC2)cc1
• InChI: InChI=1S/C28H31N3O5/c1-33-24-10-8-23(9-11-24)30-13-15-31(16-14-30)25(22-7-12-26-27(17-22)36-20-35-26)18-29-28(32)34-19-21-5-3-2-4-6-21/h2-12,17,25H,13-16,18-20H2,1H3,(H,29,32)
• InChIKey: GJELOAYWOVMEMV-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 72.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]carbamate?

The IUPAC name of benzyl N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]carbamate (CID 16802895) is benzyl N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]carbamate.

What is the SMILES notation for benzyl N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]carbamate?

The canonical SMILES for benzyl N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]carbamate is COc1ccc(N2CCN(C(CNC(=O)OCc3ccccc3)c3ccc4c(c3)OCO4)CC2)cc1.

What is the InChIKey of benzyl N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]carbamate?

The InChIKey is GJELOAYWOVMEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-33-24-10-8-23(9-11-24)30-13-15-31(16-14-30)25(22-7-12-26-27(17-22)36-20-35-26)18-29-28(32)34-19-21-5-3-2-4-6-21/h2-12,17,25H,13-16,18-20H2,1H3,(H,29,32).

What are the key properties of benzyl N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]carbamate?

benzyl N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]carbamate has a molecular weight of 489.57 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]carbamate is sourced from PubChem (CID 16802895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).