3-[[(1R,5S)-8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide

C22H24N2O4 — CID 52943803

IUPAC3-[[(1R,5S)-8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide
SMILESNC(=O)c1cccc(OC2C[C@H]3CC[C@@H](C2)N3Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H24N2O4/c23-22(25)15-2-1-3-18(9-15)28-19-10-16-5-6-17(11-19)24(16)12-14-4-7-20-21(8-14)27-13-26-20/h1-4,7-9,16-17,19H,5-6,10-13H2,(H2,23,25)/t16-,17+,19?
InChIKeyITIBCQXWZIYCDK-JJTKIYQPSA-N
MW380.44 g/mol
LogP3.09
Rot. Bonds5

About 3-[[(1R,5S)-8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide

3-[[(1R,5S)-8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide (PubChem CID 52943803) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 3-[[(1R,5S)-8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide.

Molecular Properties

Compound Name3-[[(1R,5S)-8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide
PubChem CID52943803
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name3-[[(1R,5S)-8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide
SMILESNC(=O)c1cccc(OC2C[C@H]3CC[C@@H](C2)N3Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H24N2O4/c23-22(25)15-2-1-3-18(9-15)28-19-10-16-5-6-17(11-19)24(16)12-14-4-7-20-21(8-14)27-13-26-20/h1-4,7-9,16-17,19H,5-6,10-13H2,(H2,23,25)/t16-,17+,19?
InChIKeyITIBCQXWZIYCDK-JJTKIYQPSA-N
XLogP3.09
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Benzo[1,3]dioxol-5-yl-(4-benzyl-piperidin-1-yl)-methanone
CID 669592
Piperazine, 1-benzoyl-4-piperonyl-
CID 201764
4-[(8-Benzo[1,3]dioxol-5-ylmethyl-8-aza-bicyclo[3.2.1]oct-3-ylidene)-phenyl-methyl]-N,N-diethyl-benzamide
CID 10142188
3-[[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide
CID 49865733
Endo-3-(8-phenethyl-8-azabicyclo[3.2.1]octan-3-yloxy)benzamide
CID 52941462
3-[[(1R,5S)-8-[(4-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide
CID 52943162
3-[[(1R,5S)-8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide
CID 52945588
3-[[(1R,5S)-8-[(3-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide
CID 52945626
3-[[(1R,5S)-8-[(2-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide
CID 52947735
N-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 76317221
N-(1,3-benzodioxol-5-ylmethyl)-3-methoxybenzamide
CID 790127
N-[2-(4-methylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide
CID 2996143

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,5S)-8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide?
The IUPAC name of 3-[[(1R,5S)-8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide (CID 52943803) is 3-[[(1R,5S)-8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide.
What is the SMILES notation for 3-[[(1R,5S)-8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide?
The canonical SMILES for 3-[[(1R,5S)-8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide is NC(=O)c1cccc(OC2C[C@H]3CC[C@@H](C2)N3Cc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 3-[[(1R,5S)-8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide?
The InChIKey is ITIBCQXWZIYCDK-JJTKIYQPSA-N. The full InChI is InChI=1S/C22H24N2O4/c23-22(25)15-2-1-3-18(9-15)28-19-10-16-5-6-17(11-19)24(16)12-14-4-7-20-21(8-14)27-13-26-20/h1-4,7-9,16-17,19H,5-6,10-13H2,(H2,23,25)/t16-,17+,19?.
What are the key properties of 3-[[(1R,5S)-8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide?
3-[[(1R,5S)-8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide has a molecular weight of 380.44 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,5S)-8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide is sourced from PubChem (CID 52943803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).