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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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).