2-methoxyethyl 1-[3-(4-ethyl-3,5-dimethylpiperazin-1-yl)phenyl]benzimidazole-5-carboxylate

C25H32N4O3 — CID 22330098

IUPAC2-methoxyethyl 1-[3-(4-ethyl-3,5-dimethylpiperazin-1-yl)phenyl]benzimidazole-5-carboxylate
SMILESCCN1C(C)CN(c2cccc(-n3cnc4cc(C(=O)OCCOC)ccc43)c2)CC1C
InChIInChI=1S/C25H32N4O3/c1-5-28-18(2)15-27(16-19(28)3)21-7-6-8-22(14-21)29-17-26-23-13-20(9-10-24(23)29)25(30)32-12-11-31-4/h6-10,13-14,17-19H,5,11-12,15-16H2,1-4H3
InChIKeyJEGSASOSWHBLPL-UHFFFAOYSA-N
MW436.56 g/mol
LogP3.75
Rot. Bonds7

About 2-methoxyethyl 1-[3-(4-ethyl-3,5-dimethylpiperazin-1-yl)phenyl]benzimidazole-5-carboxylate

2-methoxyethyl 1-[3-(4-ethyl-3,5-dimethylpiperazin-1-yl)phenyl]benzimidazole-5-carboxylate (PubChem CID 22330098) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-methoxyethyl 1-[3-(4-ethyl-3,5-dimethylpiperazin-1-yl)phenyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 1-[3-(4-ethyl-3,5-dimethylpiperazin-1-yl)phenyl]benzimidazole-5-carboxylate
PubChem CID22330098
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name2-methoxyethyl 1-[3-(4-ethyl-3,5-dimethylpiperazin-1-yl)phenyl]benzimidazole-5-carboxylate
SMILESCCN1C(C)CN(c2cccc(-n3cnc4cc(C(=O)OCCOC)ccc43)c2)CC1C
InChIInChI=1S/C25H32N4O3/c1-5-28-18(2)15-27(16-19(28)3)21-7-6-8-22(14-21)29-17-26-23-13-20(9-10-24(23)29)25(30)32-12-11-31-4/h6-10,13-14,17-19H,5,11-12,15-16H2,1-4H3
InChIKeyJEGSASOSWHBLPL-UHFFFAOYSA-N
XLogP3.75
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 1-[3-(4-ethyl-3,5-dimethylpiperazin-1-yl)phenyl]benzimidazole-5-carboxylate?
The IUPAC name of 2-methoxyethyl 1-[3-(4-ethyl-3,5-dimethylpiperazin-1-yl)phenyl]benzimidazole-5-carboxylate (CID 22330098) is 2-methoxyethyl 1-[3-(4-ethyl-3,5-dimethylpiperazin-1-yl)phenyl]benzimidazole-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl 1-[3-(4-ethyl-3,5-dimethylpiperazin-1-yl)phenyl]benzimidazole-5-carboxylate?
The canonical SMILES for 2-methoxyethyl 1-[3-(4-ethyl-3,5-dimethylpiperazin-1-yl)phenyl]benzimidazole-5-carboxylate is CCN1C(C)CN(c2cccc(-n3cnc4cc(C(=O)OCCOC)ccc43)c2)CC1C.
What is the InChIKey of 2-methoxyethyl 1-[3-(4-ethyl-3,5-dimethylpiperazin-1-yl)phenyl]benzimidazole-5-carboxylate?
The InChIKey is JEGSASOSWHBLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-5-28-18(2)15-27(16-19(28)3)21-7-6-8-22(14-21)29-17-26-23-13-20(9-10-24(23)29)25(30)32-12-11-31-4/h6-10,13-14,17-19H,5,11-12,15-16H2,1-4H3.
What are the key properties of 2-methoxyethyl 1-[3-(4-ethyl-3,5-dimethylpiperazin-1-yl)phenyl]benzimidazole-5-carboxylate?
2-methoxyethyl 1-[3-(4-ethyl-3,5-dimethylpiperazin-1-yl)phenyl]benzimidazole-5-carboxylate has a molecular weight of 436.56 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 1-[3-(4-ethyl-3,5-dimethylpiperazin-1-yl)phenyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 22330098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).