2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1H-benzimidazole

C21H25N3O2 — CID 24901581

IUPAC2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1H-benzimidazole
SMILESc1ccc2[nH]c(Oc3ccc(OCCN4CCCCCC4)cc3)nc2c1
InChIInChI=1S/C21H25N3O2/c1-2-6-14-24(13-5-1)15-16-25-17-9-11-18(12-10-17)26-21-22-19-7-3-4-8-20(19)23-21/h3-4,7-12H,1-2,5-6,13-16H2,(H,22,23)
InChIKeyZDSPTXNJRKVNMY-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.61
Rot. Bonds6

About 2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1H-benzimidazole

2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1H-benzimidazole (PubChem CID 24901581) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1H-benzimidazole
PubChem CID24901581
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1H-benzimidazole
SMILESc1ccc2[nH]c(Oc3ccc(OCCN4CCCCCC4)cc3)nc2c1
InChIInChI=1S/C21H25N3O2/c1-2-6-14-24(13-5-1)15-16-25-17-9-11-18(12-10-17)26-21-22-19-7-3-4-8-20(19)23-21/h3-4,7-12H,1-2,5-6,13-16H2,(H,22,23)
InChIKeyZDSPTXNJRKVNMY-UHFFFAOYSA-N
XLogP4.61
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1H-benzimidazole?
The IUPAC name of 2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1H-benzimidazole (CID 24901581) is 2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1H-benzimidazole.
What is the SMILES notation for 2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1H-benzimidazole?
The canonical SMILES for 2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1H-benzimidazole is c1ccc2[nH]c(Oc3ccc(OCCN4CCCCCC4)cc3)nc2c1.
What is the InChIKey of 2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1H-benzimidazole?
The InChIKey is ZDSPTXNJRKVNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-2-6-14-24(13-5-1)15-16-25-17-9-11-18(12-10-17)26-21-22-19-7-3-4-8-20(19)23-21/h3-4,7-12H,1-2,5-6,13-16H2,(H,22,23).
What are the key properties of 2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1H-benzimidazole?
2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1H-benzimidazole has a molecular weight of 351.45 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-1H-benzimidazole is sourced from PubChem (CID 24901581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).