2-[(1R,5S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

C20H29N3O3 — CID 133129324

IUPAC2-[(1R,5S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C[C@H]2CC[C@@H](C1)N(Cc1ccc3c(c1)OCCO3)C2
InChIInChI=1S/C20H29N3O3/c1-21(2)20(24)14-22-10-16-3-5-17(13-22)23(12-16)11-15-4-6-18-19(9-15)26-8-7-25-18/h4,6,9,16-17H,3,5,7-8,10-14H2,1-2H3/t16-,17+/m1/s1
InChIKeyPFEKCNXOTAXAAK-SJORKVTESA-N
MW359.47 g/mol
LogP1.44
Rot. Bonds4

About 2-[(1R,5S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

2-[(1R,5S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide (PubChem CID 133129324) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-[(1R,5S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(1R,5S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
PubChem CID133129324
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name2-[(1R,5S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C[C@H]2CC[C@@H](C1)N(Cc1ccc3c(c1)OCCO3)C2
InChIInChI=1S/C20H29N3O3/c1-21(2)20(24)14-22-10-16-3-5-17(13-22)23(12-16)11-15-4-6-18-19(9-15)26-8-7-25-18/h4,6,9,16-17H,3,5,7-8,10-14H2,1-2H3/t16-,17+/m1/s1
InChIKeyPFEKCNXOTAXAAK-SJORKVTESA-N
XLogP1.44
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(1R,5S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide with MolForge

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Related Compounds

(1R,5S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 133125844
2-[(1R,5S)-6-[(1-ethylindol-6-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
CID 133125689
N,N-dimethyl-2-[(1R,5S)-6-[(5-propylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
CID 133109768
2-[(1R,5S)-6-[(5-cyano-1-ethylpyrrol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
CID 133116300
N,N-dimethyl-2-[(1R,5S)-6-(2-phenylmethoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
CID 133132144
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79383581
(2S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxypyrrolidine-2-carboxamide
CID 128980039
N,N-dimethyl-2-[(1R,5S)-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
CID 133114022
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-azabicyclo[2.2.1]heptane
CID 138988946
1,3-benzodioxol-5-yl-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72881423
2-amino-N-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 39362122
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]acetic acid
CID 79609676

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(1R,5S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide (CID 133129324) is 2-[(1R,5S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(1R,5S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(1R,5S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1C[C@H]2CC[C@@H](C1)N(Cc1ccc3c(c1)OCCO3)C2.
What is the InChIKey of 2-[(1R,5S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide?
The InChIKey is PFEKCNXOTAXAAK-SJORKVTESA-N. The full InChI is InChI=1S/C20H29N3O3/c1-21(2)20(24)14-22-10-16-3-5-17(13-22)23(12-16)11-15-4-6-18-19(9-15)26-8-7-25-18/h4,6,9,16-17H,3,5,7-8,10-14H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of 2-[(1R,5S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide?
2-[(1R,5S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide has a molecular weight of 359.47 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 133129324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).