3-(2-methoxyethyl)-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylic acid

C16H22N4O3 — CID 159485240

IUPAC3-(2-methoxyethyl)-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(CN2CCNCC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C16H22N4O3/c1-23-9-8-20-14-10-12(16(21)22)2-3-13(14)18-15(20)11-19-6-4-17-5-7-19/h2-3,10,17H,4-9,11H2,1H3,(H,21,22)
InChIKeyLXMNPYOXWIBRSA-UHFFFAOYSA-N
MW318.38 g/mol
LogP0.79
Rot. Bonds6

About 3-(2-methoxyethyl)-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylic acid

3-(2-methoxyethyl)-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 159485240) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-methoxyethyl)-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylic acid
PubChem CID159485240
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name3-(2-methoxyethyl)-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(CN2CCNCC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C16H22N4O3/c1-23-9-8-20-14-10-12(16(21)22)2-3-13(14)18-15(20)11-19-6-4-17-5-7-19/h2-3,10,17H,4-9,11H2,1H3,(H,21,22)
InChIKeyLXMNPYOXWIBRSA-UHFFFAOYSA-N
XLogP0.79
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,4-diazepan-1-ylmethyl)-1-(2-methoxyethyl)benzimidazole
CID 62823945
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
CID 164601697
methyl 3-(oxetan-2-ylmethyl)-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
CID 175485964
2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 134611110
methyl 3-(2-methoxyethyl)-2-[[4-(6-oxo-1H-pyridin-2-yl)piperidin-1-yl]methyl]benzimidazole-5-carboxylate
CID 134611181
2-ethyl-3-[2-(2-hydroxyethoxy)ethyl]benzimidazole-5-carboxylic acid
CID 82791085
3-methyl-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 83967729
2-ethyl-3-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxylic acid
CID 82773344
2-(piperidin-1-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)propyl]benzimidazole-5-carboxylic acid
CID 174380565
2-[[4-[2-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 146609136
2-[[(3R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-(hydroxymethyl)piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 139208502
2-ethyl-3-(3-methoxy-3-oxopropyl)benzimidazole-5-carboxylic acid
CID 82790769

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 3-(2-methoxyethyl)-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylic acid (CID 159485240) is 3-(2-methoxyethyl)-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-methoxyethyl)-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(2-methoxyethyl)-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylic acid is COCCn1c(CN2CCNCC2)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-(2-methoxyethyl)-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is LXMNPYOXWIBRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-23-9-8-20-14-10-12(16(21)22)2-3-13(14)18-15(20)11-19-6-4-17-5-7-19/h2-3,10,17H,4-9,11H2,1H3,(H,21,22).
What are the key properties of 3-(2-methoxyethyl)-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylic acid?
3-(2-methoxyethyl)-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 318.38 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 159485240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).