4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxylate;dihydrochloride

C24H26Cl4N5O5- — CID 20519326

About 4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxylate;dihydrochloride

4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxylate;dihydrochloride (PubChem CID 20519326) has the molecular formula C24H26Cl4N5O5- and a molecular weight of 606.31 g/mol. Its IUPAC name is 4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxylate;dihydrochloride.

Molecular Properties

• Compound Name: 4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxylate;dihydrochloride
• PubChem CID: 20519326
• Molecular Formula: C24H26Cl4N5O5-
• Molecular Weight: 606.31 g/mol
• Exact Mass: 604.07
• IUPAC Name: 4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxylate;dihydrochloride
• SMILES: Cl.Cl.O=C([O-])N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
• InChI: InChI=1S/C24H25Cl2N5O5.2ClH/c25-17-1-6-21(22(26)11-17)24(14-31-16-27-15-28-31)35-13-20(36-24)12-34-19-4-2-18(3-5-19)29-7-9-30(10-8-29)23(32)33;;/h1-6,11,15-16,20H,7-10,12-14H2,(H,32,33);2*1H/p-1
• InChIKey: XBSQBTXXFAMFEE-UHFFFAOYSA-M
• XLogP: 3.24
• TPSA: 105.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.31
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxylate;dihydrochloride?

The IUPAC name of 4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxylate;dihydrochloride (CID 20519326) is 4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxylate;dihydrochloride.

What is the SMILES notation for 4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxylate;dihydrochloride?

The canonical SMILES for 4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxylate;dihydrochloride is Cl.Cl.O=C([O-])N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1.

What is the InChIKey of 4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxylate;dihydrochloride?

The InChIKey is XBSQBTXXFAMFEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H25Cl2N5O5.2ClH/c25-17-1-6-21(22(26)11-17)24(14-31-16-27-15-28-31)35-13-20(36-24)12-34-19-4-2-18(3-5-19)29-7-9-30(10-8-29)23(32)33;;/h1-6,11,15-16,20H,7-10,12-14H2,(H,32,33);2*1H/p-1.

What are the key properties of 4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxylate;dihydrochloride?

4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxylate;dihydrochloride has a molecular weight of 606.31 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxylate;dihydrochloride is sourced from PubChem (CID 20519326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).