4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]aniline

C29H30Cl2N6O3 — CID 12877049

About 4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]aniline

4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]aniline (PubChem CID 12877049) has the molecular formula C29H30Cl2N6O3 and a molecular weight of 581.50 g/mol. Its IUPAC name is 4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]aniline.

Molecular Properties

• Compound Name: 4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]aniline
• PubChem CID: 12877049
• Molecular Formula: C29H30Cl2N6O3
• Molecular Weight: 581.50 g/mol
• Exact Mass: 580.18
• IUPAC Name: 4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]aniline
• SMILES: Nc1ccc(N2CCN(c3ccc(OCC4COC(Cn5cncn5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1
• InChI: InChI=1S/C29H30Cl2N6O3/c30-21-1-10-27(28(31)15-21)29(18-37-20-33-19-34-37)39-17-26(40-29)16-38-25-8-6-24(7-9-25)36-13-11-35(12-14-36)23-4-2-22(32)3-5-23/h1-10,15,19-20,26H,11-14,16-18,32H2
• InChIKey: XTWNAMDDCDZPGP-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 90.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.50
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]aniline (CID 12877049) is 4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]aniline.

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

The canonical SMILES for 4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]aniline is Nc1ccc(N2CCN(c3ccc(OCC4COC(Cn5cncn5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1.

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

The InChIKey is XTWNAMDDCDZPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N6O3/c30-21-1-10-27(28(31)15-21)29(18-37-20-33-19-34-37)39-17-26(40-29)16-38-25-8-6-24(7-9-25)36-13-11-35(12-14-36)23-4-2-22(32)3-5-23/h1-10,15,19-20,26H,11-14,16-18,32H2.

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

4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]aniline has a molecular weight of 581.50 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]aniline is sourced from PubChem (CID 12877049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).