1-[4-[4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone

C29H36N4O5 — CID 19813149

About 1-[4-[4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone (PubChem CID 19813149) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is 1-[4-[4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
• PubChem CID: 19813149
• Molecular Formula: C29H36N4O5
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.27
• IUPAC Name: 1-[4-[4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
• SMILES: COc1ccc(CCC2(Cn3ccnc3)OCC(COc3ccc(N4CCN(C(C)=O)CC4)cc3)O2)cc1
• InChI: InChI=1S/C29H36N4O5/c1-23(34)32-15-17-33(18-16-32)25-5-9-27(10-6-25)36-19-28-20-37-29(38-28,21-31-14-13-30-22-31)12-11-24-3-7-26(35-2)8-4-24/h3-10,13-14,22,28H,11-12,15-21H2,1-2H3
• InChIKey: NPVAZVCNBPOJFO-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 78.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone (CID 19813149) is 1-[4-[4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone is COc1ccc(CCC2(Cn3ccnc3)OCC(COc3ccc(N4CCN(C(C)=O)CC4)cc3)O2)cc1.

What is the InChIKey of 1-[4-[4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone?

The InChIKey is NPVAZVCNBPOJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O5/c1-23(34)32-15-17-33(18-16-32)25-5-9-27(10-6-25)36-19-28-20-37-29(38-28,21-31-14-13-30-22-31)12-11-24-3-7-26(35-2)8-4-24/h3-10,13-14,22,28H,11-12,15-21H2,1-2H3.

What are the key properties of 1-[4-[4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone?

1-[4-[4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone has a molecular weight of 520.63 g/mol, XLogP of 3.38, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 19813149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).