1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]butan-1-one;dihydrochloride

C27H33Cl4N5O4 — CID 20519367

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

1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]butan-1-one;dihydrochloride (PubChem CID 20519367) has the molecular formula C27H33Cl4N5O4 and a molecular weight of 633.40 g/mol. Its IUPAC name is 1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

• Compound Name: 1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]butan-1-one;dihydrochloride
• PubChem CID: 20519367
• Molecular Formula: C27H33Cl4N5O4
• Molecular Weight: 633.40 g/mol
• Exact Mass: 631.13
• IUPAC Name: 1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]butan-1-one;dihydrochloride
• SMILES: CCCC(=O)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1.Cl.Cl
• InChI: InChI=1S/C27H31Cl2N5O4.2ClH/c1-2-3-26(35)33-12-10-32(11-13-33)21-5-7-22(8-6-21)36-15-23-16-37-27(38-23,17-34-19-30-18-31-34)24-9-4-20(28)14-25(24)29;;/h4-9,14,18-19,23H,2-3,10-13,15-17H2,1H3;2*1H
• InChIKey: QPMDTMSFXPHDKB-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 81.95 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.40
LogP ≤ 5	5.22
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-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]butan-1-one;dihydrochloride?

The IUPAC name of 1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]butan-1-one;dihydrochloride (CID 20519367) is 1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]butan-1-one;dihydrochloride.

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

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

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

The InChIKey is QPMDTMSFXPHDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N5O4.2ClH/c1-2-3-26(35)33-12-10-32(11-13-33)21-5-7-22(8-6-21)36-15-23-16-37-27(38-23,17-34-19-30-18-31-34)24-9-4-20(28)14-25(24)29;;/h4-9,14,18-19,23H,2-3,10-13,15-17H2,1H3;2*1H.

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

1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]butan-1-one;dihydrochloride has a molecular weight of 633.40 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 20519367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).