2-[[(2R,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-1-methylimidazole

C19H27N3O2 — CID 124816993

IUPAC2-[[(2R,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-1-methylimidazole
SMILESCOCCO[C@@H]1CCN(Cc2nccn2C)[C@@H]1Cc1ccccc1
InChIInChI=1S/C19H27N3O2/c1-21-11-9-20-19(21)15-22-10-8-18(24-13-12-23-2)17(22)14-16-6-4-3-5-7-16/h3-7,9,11,17-18H,8,10,12-15H2,1-2H3/t17-,18-/m1/s1
InChIKeyKAQSVZHDAMQWHK-QZTJIDSGSA-N
MW329.44 g/mol
LogP2.27
Rot. Bonds8

About 2-[[(2R,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-1-methylimidazole

2-[[(2R,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-1-methylimidazole (PubChem CID 124816993) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 2-[[(2R,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-1-methylimidazole.

Molecular Properties

Compound Name2-[[(2R,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-1-methylimidazole
PubChem CID124816993
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name2-[[(2R,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-1-methylimidazole
SMILESCOCCO[C@@H]1CCN(Cc2nccn2C)[C@@H]1Cc1ccccc1
InChIInChI=1S/C19H27N3O2/c1-21-11-9-20-19(21)15-22-10-8-18(24-13-12-23-2)17(22)14-16-6-4-3-5-7-16/h3-7,9,11,17-18H,8,10,12-15H2,1-2H3/t17-,18-/m1/s1
InChIKeyKAQSVZHDAMQWHK-QZTJIDSGSA-N
XLogP2.27
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[(2S,3R)-3-(2-methoxyethoxy)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]pyridine
CID 97470374
2-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole
CID 97470708
3-[[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine
CID 97470219
3-[[(2R,3R)-1-[(1-methylimidazol-2-yl)methyl]-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine
CID 124815463
3-[[(2S,3R)-3-methoxy-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 127022710
(2R,3R)-2-benzyl-3-(2-methoxyethoxy)-1-methylsulfonylpyrrolidine
CID 124795214
4-[[(2S,3S)-1-[(4,5-dimethylfuran-2-yl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]pyridine
CID 97470831
(2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidine-3,4-diol
CID 155997546
4-[[(2S,3S)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 155848482
1-methyl-2-[[(2S)-2-(2-phenylethyl)pyrrolidin-1-yl]methyl]imidazole
CID 95595150
4-[[(2R,3R)-1-[(3-fluorophenyl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole
CID 124817386
3-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid
CID 171695847

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-1-methylimidazole?
The IUPAC name of 2-[[(2R,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-1-methylimidazole (CID 124816993) is 2-[[(2R,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-1-methylimidazole.
What is the SMILES notation for 2-[[(2R,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-1-methylimidazole?
The canonical SMILES for 2-[[(2R,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-1-methylimidazole is COCCO[C@@H]1CCN(Cc2nccn2C)[C@@H]1Cc1ccccc1.
What is the InChIKey of 2-[[(2R,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-1-methylimidazole?
The InChIKey is KAQSVZHDAMQWHK-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-21-11-9-20-19(21)15-22-10-8-18(24-13-12-23-2)17(22)14-16-6-4-3-5-7-16/h3-7,9,11,17-18H,8,10,12-15H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of 2-[[(2R,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-1-methylimidazole?
2-[[(2R,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-1-methylimidazole has a molecular weight of 329.44 g/mol, XLogP of 2.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-1-methylimidazole is sourced from PubChem (CID 124816993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).