N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide

C19H27N3O3 — CID 90567386

IUPACN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
SMILESCC1(C)Cc2cccc(OCC(=O)NCC3CN4CCN3CC4)c2O1
InChIInChI=1S/C19H27N3O3/c1-19(2)10-14-4-3-5-16(18(14)25-19)24-13-17(23)20-11-15-12-21-6-8-22(15)9-7-21/h3-5,15H,6-13H2,1-2H3,(H,20,23)
InChIKeyCKGQRXLCSKNTQZ-UHFFFAOYSA-N
MW345.44 g/mol
LogP0.89
Rot. Bonds5

About N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide

N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide (PubChem CID 90567386) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide.

Molecular Properties

Compound NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
PubChem CID90567386
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
SMILESCC1(C)Cc2cccc(OCC(=O)NCC3CN4CCN3CC4)c2O1
InChIInChI=1S/C19H27N3O3/c1-19(2)10-14-4-3-5-16(18(14)25-19)24-13-17(23)20-11-15-12-21-6-8-22(15)9-7-21/h3-5,15H,6-13H2,1-2H3,(H,20,23)
InChIKeyCKGQRXLCSKNTQZ-UHFFFAOYSA-N
XLogP0.89
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[(1-phenylpyrrolidin-2-yl)methyl]acetamide
CID 90619793
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[[1-(oxolan-3-yl)piperidin-4-yl]methyl]acetamide
CID 119104055
4-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]methyl]-N,N-dimethylpiperidine-1-carboxamide
CID 121020466
4-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]methyl]benzoic acid
CID 45423782
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]acetamide
CID 91814105
N-[(2,6-difluorophenyl)methyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 8551831
2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]ethyl-dimethylazanium
CID 7858818
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 8894340
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]acetamide
CID 55638698
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(3-phenylpropyl)acetamide
CID 8551560
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[(2,5-dimethylfuran-3-yl)methyl]acetamide
CID 56765570
N-[(2-chlorophenyl)methyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 9165272

Frequently Asked Questions

What is the IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide?
The IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide (CID 90567386) is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide.
What is the SMILES notation for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide?
The canonical SMILES for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide is CC1(C)Cc2cccc(OCC(=O)NCC3CN4CCN3CC4)c2O1.
What is the InChIKey of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide?
The InChIKey is CKGQRXLCSKNTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-19(2)10-14-4-3-5-16(18(14)25-19)24-13-17(23)20-11-15-12-21-6-8-22(15)9-7-21/h3-5,15H,6-13H2,1-2H3,(H,20,23).
What are the key properties of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide?
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide has a molecular weight of 345.44 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide is sourced from PubChem (CID 90567386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).