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

C20H31N3O2 — CID 72934495

IUPAC2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-[(2-methylphenyl)methyl]acetamide
SMILESCOCCN1C[C@H]2CC[C@@H]1CN(CC(=O)NCc1ccccc1C)C2
InChIInChI=1S/C20H31N3O2/c1-16-5-3-4-6-18(16)11-21-20(24)15-22-12-17-7-8-19(14-22)23(13-17)9-10-25-2/h3-6,17,19H,7-15H2,1-2H3,(H,21,24)/t17-,19+/m0/s1
InChIKeyIWAYZSJFTCRHPP-PKOBYXMFSA-N
MW345.49 g/mol
LogP1.65
Rot. Bonds7

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

2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-[(2-methylphenyl)methyl]acetamide (PubChem CID 72934495) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-[(2-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-[(2-methylphenyl)methyl]acetamide
PubChem CID72934495
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-[(2-methylphenyl)methyl]acetamide
SMILESCOCCN1C[C@H]2CC[C@@H]1CN(CC(=O)NCc1ccccc1C)C2
InChIInChI=1S/C20H31N3O2/c1-16-5-3-4-6-18(16)11-21-20(24)15-22-12-17-7-8-19(14-22)23(13-17)9-10-25-2/h3-6,17,19H,7-15H2,1-2H3,(H,21,24)/t17-,19+/m0/s1
InChIKeyIWAYZSJFTCRHPP-PKOBYXMFSA-N
XLogP1.65
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(2-methylphenyl)propan-1-one
CID 70704394
2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl-methylamino]-N-[(2-methylphenyl)methyl]acetamide
CID 166623466
1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119904532
N-[(2-methylphenyl)methyl]-2-(3-methylpiperidin-1-yl)acetamide
CID 108996675
(4aR,7aS)-1-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 70723826
(1R,5S)-6-(2-methoxyethyl)-3-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133117568
formic acid;2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl-methylamino]-N-[(2-methylphenyl)methyl]acetamide
CID 171321399
2-[[(1R,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]quinoline
CID 155549845
(1S,5S)-6-(2-methoxyethyl)-N-(3-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133128721
2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 171704523
methyl (3S)-2-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8693785
[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-methyl-2-phenylpyrimidin-5-yl)methanone
CID 133126077

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-[(2-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-[(2-methylphenyl)methyl]acetamide (CID 72934495) is 2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-[(2-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-[(2-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-[(2-methylphenyl)methyl]acetamide is COCCN1C[C@H]2CC[C@@H]1CN(CC(=O)NCc1ccccc1C)C2.
What is the InChIKey of 2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-[(2-methylphenyl)methyl]acetamide?
The InChIKey is IWAYZSJFTCRHPP-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-16-5-3-4-6-18(16)11-21-20(24)15-22-12-17-7-8-19(14-22)23(13-17)9-10-25-2/h3-6,17,19H,7-15H2,1-2H3,(H,21,24)/t17-,19+/m0/s1.
What are the key properties of 2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-[(2-methylphenyl)methyl]acetamide?
2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-[(2-methylphenyl)methyl]acetamide has a molecular weight of 345.49 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-[(2-methylphenyl)methyl]acetamide is sourced from PubChem (CID 72934495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).