2-[[(1R,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1-methylbenzimidazole

C19H28N4O — CID 133111250

IUPAC2-[[(1R,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1-methylbenzimidazole
SMILESCOCCN1C[C@@H]2CC[C@H]1CN(Cc1nc3ccccc3n1C)C2
InChIInChI=1S/C19H28N4O/c1-21-18-6-4-3-5-17(18)20-19(21)14-22-11-15-7-8-16(13-22)23(12-15)9-10-24-2/h3-6,15-16H,7-14H2,1-2H3/t15-,16+/m1/s1
InChIKeyVTAYJBQEQVDGRM-CVEARBPZSA-N
MW328.46 g/mol
LogP2.12
Rot. Bonds5

About 2-[[(1R,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1-methylbenzimidazole

2-[[(1R,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1-methylbenzimidazole (PubChem CID 133111250) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is 2-[[(1R,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[[(1R,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1-methylbenzimidazole
PubChem CID133111250
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name2-[[(1R,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1-methylbenzimidazole
SMILESCOCCN1C[C@@H]2CC[C@H]1CN(Cc1nc3ccccc3n1C)C2
InChIInChI=1S/C19H28N4O/c1-21-18-6-4-3-5-17(18)20-19(21)14-22-11-15-7-8-16(13-22)23(12-15)9-10-24-2/h3-6,15-16H,7-14H2,1-2H3/t15-,16+/m1/s1
InChIKeyVTAYJBQEQVDGRM-CVEARBPZSA-N
XLogP2.12
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(1R,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]quinoline
CID 155549845
(1R,5S)-6-(2-methoxyethyl)-3-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133117568
3-(furan-2-yl)-5-[[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,2,4-oxadiazole
CID 72936980
1-methyl-2-[[(1S,4S)-5-[(1-methylbenzimidazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzimidazole
CID 102484209
1-methyl-2-[(4-methylpiperidin-1-yl)methyl]benzimidazole
CID 6491167
(1S,5R)-3-(3-methoxypropyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 72921867
(1S,5R)-6-(2-methoxyethyl)-3-[3-(4-methoxyphenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonane
CID 91940118
(1S,5R)-3-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 72910368
5-[[(1R,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 133123844
(1S,5R)-3-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 72907377
(1R,5S)-3-[(5-chloro-2,3-dimethoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 133127532
(1S,5R)-3-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70744314

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1-methylbenzimidazole?
The IUPAC name of 2-[[(1R,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1-methylbenzimidazole (CID 133111250) is 2-[[(1R,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1-methylbenzimidazole.
What is the SMILES notation for 2-[[(1R,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1-methylbenzimidazole?
The canonical SMILES for 2-[[(1R,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1-methylbenzimidazole is COCCN1C[C@@H]2CC[C@H]1CN(Cc1nc3ccccc3n1C)C2.
What is the InChIKey of 2-[[(1R,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1-methylbenzimidazole?
The InChIKey is VTAYJBQEQVDGRM-CVEARBPZSA-N. The full InChI is InChI=1S/C19H28N4O/c1-21-18-6-4-3-5-17(18)20-19(21)14-22-11-15-7-8-16(13-22)23(12-15)9-10-24-2/h3-6,15-16H,7-14H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of 2-[[(1R,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1-methylbenzimidazole?
2-[[(1R,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1-methylbenzimidazole has a molecular weight of 328.46 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1-methylbenzimidazole is sourced from PubChem (CID 133111250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).