7-[2-(dimethylamino)ethoxy]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C16H21N3O4 — CID 170650541

IUPAC7-[2-(dimethylamino)ethoxy]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESCN(C)CCOc1cc(C(=O)O)cc2c1ncn2CC1CCO1
InChIInChI=1S/C16H21N3O4/c1-18(2)4-6-23-14-8-11(16(20)21)7-13-15(14)17-10-19(13)9-12-3-5-22-12/h7-8,10,12H,3-6,9H2,1-2H3,(H,20,21)
InChIKeyWLKCZCOCJHYPEJ-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.46
Rot. Bonds7

About 7-[2-(dimethylamino)ethoxy]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

7-[2-(dimethylamino)ethoxy]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 170650541) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 7-[2-(dimethylamino)ethoxy]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name7-[2-(dimethylamino)ethoxy]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
PubChem CID170650541
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name7-[2-(dimethylamino)ethoxy]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESCN(C)CCOc1cc(C(=O)O)cc2c1ncn2CC1CCO1
InChIInChI=1S/C16H21N3O4/c1-18(2)4-6-23-14-8-11(16(20)21)7-13-15(14)17-10-19(13)9-12-3-5-22-12/h7-8,10,12H,3-6,9H2,1-2H3,(H,20,21)
InChIKeyWLKCZCOCJHYPEJ-UHFFFAOYSA-N
XLogP1.46
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-ethynyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175894977
7-(1-methylpyrrolidin-3-yl)oxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 170650546
3-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 82791226
1-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 54942703
4-[2-(dimethylamino)ethoxy]-3,5-dimethylbenzoic acid
CID 28933005
2-(chloromethyl)-7-(cyclopropylmethoxy)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175587723
chloromethyl 3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175836767
methyl 3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175810663
3-(1,4-dioxan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 82791302
3-[(4-ethylmorpholin-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 114400969
7-(methoxymethyl)-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylic acid
CID 171799512
2-(cyclobutylamino)-6-[2-(dimethylamino)ethoxy]pyridine-4-carboxylic acid
CID 161235353

Frequently Asked Questions

What is the IUPAC name of 7-[2-(dimethylamino)ethoxy]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 7-[2-(dimethylamino)ethoxy]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 170650541) is 7-[2-(dimethylamino)ethoxy]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 7-[2-(dimethylamino)ethoxy]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 7-[2-(dimethylamino)ethoxy]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is CN(C)CCOc1cc(C(=O)O)cc2c1ncn2CC1CCO1.
What is the InChIKey of 7-[2-(dimethylamino)ethoxy]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is WLKCZCOCJHYPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-18(2)4-6-23-14-8-11(16(20)21)7-13-15(14)17-10-19(13)9-12-3-5-22-12/h7-8,10,12H,3-6,9H2,1-2H3,(H,20,21).
What are the key properties of 7-[2-(dimethylamino)ethoxy]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
7-[2-(dimethylamino)ethoxy]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(dimethylamino)ethoxy]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 170650541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).