3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-methylbenzimidazole-4-carboxylic acid

C18H24N4O2 — CID 70896215

IUPAC3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-methylbenzimidazole-4-carboxylic acid
SMILESCc1nc2cccc(C(=O)O)c2n1CCN[C@H]1CN2CCC1CC2
InChIInChI=1S/C18H24N4O2/c1-12-20-15-4-2-3-14(18(23)24)17(15)22(12)10-7-19-16-11-21-8-5-13(16)6-9-21/h2-4,13,16,19H,5-11H2,1H3,(H,23,24)/t16-/m0/s1
InChIKeyCDFTVTBSHBDINY-INIZCTEOSA-N
MW328.42 g/mol
LogP1.73
Rot. Bonds5

About 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-methylbenzimidazole-4-carboxylic acid

3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-methylbenzimidazole-4-carboxylic acid (PubChem CID 70896215) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-methylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-methylbenzimidazole-4-carboxylic acid
PubChem CID70896215
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-methylbenzimidazole-4-carboxylic acid
SMILESCc1nc2cccc(C(=O)O)c2n1CCN[C@H]1CN2CCC1CC2
InChIInChI=1S/C18H24N4O2/c1-12-20-15-4-2-3-14(18(23)24)17(15)22(12)10-7-19-16-11-21-8-5-13(16)6-9-21/h2-4,13,16,19H,5-11H2,1H3,(H,23,24)/t16-/m0/s1
InChIKeyCDFTVTBSHBDINY-INIZCTEOSA-N
XLogP1.73
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-methylbenzimidazole-4-carboxylic acid with MolForge

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Related Compounds

(3S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 28950125
methyl 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-propan-2-ylbenzimidazole-4-carboxylate
CID 70896183
3-(2-cyclopropylethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 112577362
3-[2-[cyclopropyl(methyl)amino]ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 115933325
3-[2-(cyclopropylamino)-2-oxoethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 115932955
2-methyl-3-(2-methylsulfanylethyl)benzimidazole-4-carboxylic acid
CID 112577314
2-methyl-3-(2-thiomorpholin-4-ylethyl)benzimidazole-4-carboxylic acid
CID 106326675
2-methyl-3-[2-(methylamino)-2-oxoethyl]benzimidazole-4-carboxylic acid
CID 112577140
methyl 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-2H-indazole-4-carboxylate
CID 66898834
2-methyl-3-[(6-methyl-2-pyridinyl)methyl]benzimidazole-4-carboxylic acid
CID 115933267
3-(2,3-dimethylbutyl)-2-methylbenzimidazole-4-carboxylic acid
CID 112577342
2-methyl-3-[2-(1-methylpyrazol-3-yl)ethyl]benzimidazole-4-carboxylic acid
CID 106106057

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-methylbenzimidazole-4-carboxylic acid?
The IUPAC name of 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-methylbenzimidazole-4-carboxylic acid (CID 70896215) is 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-methylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-methylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-methylbenzimidazole-4-carboxylic acid is Cc1nc2cccc(C(=O)O)c2n1CCN[C@H]1CN2CCC1CC2.
What is the InChIKey of 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-methylbenzimidazole-4-carboxylic acid?
The InChIKey is CDFTVTBSHBDINY-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-12-20-15-4-2-3-14(18(23)24)17(15)22(12)10-7-19-16-11-21-8-5-13(16)6-9-21/h2-4,13,16,19H,5-11H2,1H3,(H,23,24)/t16-/m0/s1.
What are the key properties of 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-methylbenzimidazole-4-carboxylic acid?
3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-methylbenzimidazole-4-carboxylic acid has a molecular weight of 328.42 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-methylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 70896215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).