1-[2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]benzimidazole

C21H25N3O2 — CID 135098174

IUPAC1-[2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]benzimidazole
SMILESCOc1ccc(OC)c(C2CCN(CCn3cnc4ccccc43)C2)c1
InChIInChI=1S/C21H25N3O2/c1-25-17-7-8-21(26-2)18(13-17)16-9-10-23(14-16)11-12-24-15-22-19-5-3-4-6-20(19)24/h3-8,13,15-16H,9-12,14H2,1-2H3
InChIKeySIVMGRPABGAAAH-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.54
Rot. Bonds6

About 1-[2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]benzimidazole

1-[2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]benzimidazole (PubChem CID 135098174) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-[2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]benzimidazole.

Molecular Properties

Compound Name1-[2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]benzimidazole
PubChem CID135098174
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name1-[2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]benzimidazole
SMILESCOc1ccc(OC)c(C2CCN(CCn3cnc4ccccc43)C2)c1
InChIInChI=1S/C21H25N3O2/c1-25-17-7-8-21(26-2)18(13-17)16-9-10-23(14-16)11-12-24-15-22-19-5-3-4-6-20(19)24/h3-8,13,15-16H,9-12,14H2,1-2H3
InChIKeySIVMGRPABGAAAH-UHFFFAOYSA-N
XLogP3.54
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]benzimidazole?
The IUPAC name of 1-[2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]benzimidazole (CID 135098174) is 1-[2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]benzimidazole.
What is the SMILES notation for 1-[2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]benzimidazole?
The canonical SMILES for 1-[2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]benzimidazole is COc1ccc(OC)c(C2CCN(CCn3cnc4ccccc43)C2)c1.
What is the InChIKey of 1-[2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]benzimidazole?
The InChIKey is SIVMGRPABGAAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-25-17-7-8-21(26-2)18(13-17)16-9-10-23(14-16)11-12-24-15-22-19-5-3-4-6-20(19)24/h3-8,13,15-16H,9-12,14H2,1-2H3.
What are the key properties of 1-[2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]benzimidazole?
1-[2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]benzimidazole has a molecular weight of 351.45 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]benzimidazole is sourced from PubChem (CID 135098174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).