2-[2-[4-[2-(dimethylazaniumyl)ethoxy]phenyl]benzimidazol-1-yl]acetate

C19H21N3O3 — CID 42234142

IUPAC2-[2-[4-[2-(dimethylazaniumyl)ethoxy]phenyl]benzimidazol-1-yl]acetate
SMILESC[NH+](C)CCOc1ccc(-c2nc3ccccc3n2CC(=O)[O-])cc1
InChIInChI=1S/C19H21N3O3/c1-21(2)11-12-25-15-9-7-14(8-10-15)19-20-16-5-3-4-6-17(16)22(19)13-18(23)24/h3-10H,11-13H2,1-2H3,(H,23,24)
InChIKeyKNVXPXXOZXGZPZ-UHFFFAOYSA-N
MW339.40 g/mol
LogP-0.02
Rot. Bonds7

About 2-[2-[4-[2-(dimethylazaniumyl)ethoxy]phenyl]benzimidazol-1-yl]acetate

2-[2-[4-[2-(dimethylazaniumyl)ethoxy]phenyl]benzimidazol-1-yl]acetate (PubChem CID 42234142) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-[2-[4-[2-(dimethylazaniumyl)ethoxy]phenyl]benzimidazol-1-yl]acetate.

Molecular Properties

Compound Name2-[2-[4-[2-(dimethylazaniumyl)ethoxy]phenyl]benzimidazol-1-yl]acetate
PubChem CID42234142
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name2-[2-[4-[2-(dimethylazaniumyl)ethoxy]phenyl]benzimidazol-1-yl]acetate
SMILESC[NH+](C)CCOc1ccc(-c2nc3ccccc3n2CC(=O)[O-])cc1
InChIInChI=1S/C19H21N3O3/c1-21(2)11-12-25-15-9-7-14(8-10-15)19-20-16-5-3-4-6-17(16)22(19)13-18(23)24/h3-10H,11-13H2,1-2H3,(H,23,24)
InChIKeyKNVXPXXOZXGZPZ-UHFFFAOYSA-N
XLogP-0.02
TPSA71.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[3-[2-(dimethylazaniumyl)ethoxy]phenyl]benzimidazol-1-yl]acetate
CID 42223532
2-[2-[4-[3-(dimethylamino)propoxy]phenyl]benzimidazol-1-yl]acetic acid
CID 22684807
2-[2-[4-(3,5-dimethylphenoxy)phenyl]benzimidazol-1-yl]acetic acid
CID 22683212
N-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)benzimidazol-1-yl]acetamide
CID 17033040
2-(4-bromophenyl)-1-[3-(4-methoxyphenoxy)propyl]benzimidazole
CID 17001216
2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetate
CID 3686672
2-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate
CID 7000295
1-[2-(4-methoxyphenoxy)ethyl]-2-phenylbenzimidazole
CID 17000523
3-[4-(1-methylbenzimidazol-2-yl)phenoxy]propanoic acid
CID 167855437
2-[2-(4-methoxyphenyl)benzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 17001389
2-(2-phenylbenzimidazol-1-yl)acetic acid
CID 619876
2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate
CID 7000527

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(dimethylazaniumyl)ethoxy]phenyl]benzimidazol-1-yl]acetate?
The IUPAC name of 2-[2-[4-[2-(dimethylazaniumyl)ethoxy]phenyl]benzimidazol-1-yl]acetate (CID 42234142) is 2-[2-[4-[2-(dimethylazaniumyl)ethoxy]phenyl]benzimidazol-1-yl]acetate.
What is the SMILES notation for 2-[2-[4-[2-(dimethylazaniumyl)ethoxy]phenyl]benzimidazol-1-yl]acetate?
The canonical SMILES for 2-[2-[4-[2-(dimethylazaniumyl)ethoxy]phenyl]benzimidazol-1-yl]acetate is C[NH+](C)CCOc1ccc(-c2nc3ccccc3n2CC(=O)[O-])cc1.
What is the InChIKey of 2-[2-[4-[2-(dimethylazaniumyl)ethoxy]phenyl]benzimidazol-1-yl]acetate?
The InChIKey is KNVXPXXOZXGZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-21(2)11-12-25-15-9-7-14(8-10-15)19-20-16-5-3-4-6-17(16)22(19)13-18(23)24/h3-10H,11-13H2,1-2H3,(H,23,24).
What are the key properties of 2-[2-[4-[2-(dimethylazaniumyl)ethoxy]phenyl]benzimidazol-1-yl]acetate?
2-[2-[4-[2-(dimethylazaniumyl)ethoxy]phenyl]benzimidazol-1-yl]acetate has a molecular weight of 339.40 g/mol, XLogP of -0.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(dimethylazaniumyl)ethoxy]phenyl]benzimidazol-1-yl]acetate is sourced from PubChem (CID 42234142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).