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

C36H42Cl2N8O3 — CID 139617815

IUPACN-[3-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,3-diethylimidazolidin-2-imine
SMILESCCN1CCN(CC)C1=Nc1cccc(N2CCN(c3ccc(OCC4COC(Cn5cncn5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)c1
InChIInChI=1S/C36H42Cl2N8O3/c1-3-42-14-15-43(4-2)35(42)41-28-6-5-7-30(21-28)45-18-16-44(17-19-45)29-9-11-31(12-10-29)47-22-32-23-48-36(49-32,24-46-26-39-25-40-46)33-13-8-27(37)20-34(33)38/h5-13,20-21,25-26,32H,3-4,14-19,22-24H2,1-2H3
InChIKeyYBTYSMYPZHANEY-UHFFFAOYSA-N
MW705.69 g/mol
LogP5.90
Rot. Bonds11

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

N-[3-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,3-diethylimidazolidin-2-imine (PubChem CID 139617815) has the molecular formula C36H42Cl2N8O3 and a molecular weight of 705.69 g/mol. Its IUPAC name is N-[3-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,3-diethylimidazolidin-2-imine.

Molecular Properties

Compound NameN-[3-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,3-diethylimidazolidin-2-imine
PubChem CID139617815
Molecular FormulaC36H42Cl2N8O3
Molecular Weight705.69 g/mol
Exact Mass704.28
IUPAC NameN-[3-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,3-diethylimidazolidin-2-imine
SMILESCCN1CCN(CC)C1=Nc1cccc(N2CCN(c3ccc(OCC4COC(Cn5cncn5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)c1
InChIInChI=1S/C36H42Cl2N8O3/c1-3-42-14-15-43(4-2)35(42)41-28-6-5-7-30(21-28)45-18-16-44(17-19-45)29-9-11-31(12-10-29)47-22-32-23-48-36(49-32,24-46-26-39-25-40-46)33-13-8-27(37)20-34(33)38/h5-13,20-21,25-26,32H,3-4,14-19,22-24H2,1-2H3
InChIKeyYBTYSMYPZHANEY-UHFFFAOYSA-N
XLogP5.90
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.69
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[3-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,3-diethylimidazolidin-2-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,3-diethylimidazolidin-2-imine?
The IUPAC name of N-[3-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,3-diethylimidazolidin-2-imine (CID 139617815) is N-[3-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,3-diethylimidazolidin-2-imine.
What is the SMILES notation for N-[3-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,3-diethylimidazolidin-2-imine?
The canonical SMILES for N-[3-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,3-diethylimidazolidin-2-imine is CCN1CCN(CC)C1=Nc1cccc(N2CCN(c3ccc(OCC4COC(Cn5cncn5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)c1.
What is the InChIKey of N-[3-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,3-diethylimidazolidin-2-imine?
The InChIKey is YBTYSMYPZHANEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42Cl2N8O3/c1-3-42-14-15-43(4-2)35(42)41-28-6-5-7-30(21-28)45-18-16-44(17-19-45)29-9-11-31(12-10-29)47-22-32-23-48-36(49-32,24-46-26-39-25-40-46)33-13-8-27(37)20-34(33)38/h5-13,20-21,25-26,32H,3-4,14-19,22-24H2,1-2H3.
What are the key properties of N-[3-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,3-diethylimidazolidin-2-imine?
N-[3-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,3-diethylimidazolidin-2-imine has a molecular weight of 705.69 g/mol, XLogP of 5.90, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,3-diethylimidazolidin-2-imine is sourced from PubChem (CID 139617815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).