9-[[(1-benzylpiperidin-4-yl)amino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol

C21H32N2O5 — CID 59343190

IUPAC9-[[(1-benzylpiperidin-4-yl)amino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
SMILESOC1C2OCCCOC(C(CNC3CCN(Cc4ccccc4)CC3)O2)C1O
InChIInChI=1S/C21H32N2O5/c24-18-19(25)21-27-12-4-11-26-20(18)17(28-21)13-22-16-7-9-23(10-8-16)14-15-5-2-1-3-6-15/h1-3,5-6,16-22,24-25H,4,7-14H2
InChIKeyFPSDGEZNKSDCFL-UHFFFAOYSA-N
MW392.50 g/mol
LogP0.49
Rot. Bonds5

About 9-[[(1-benzylpiperidin-4-yl)amino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol

9-[[(1-benzylpiperidin-4-yl)amino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol (PubChem CID 59343190) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is 9-[[(1-benzylpiperidin-4-yl)amino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol.

Molecular Properties

Compound Name9-[[(1-benzylpiperidin-4-yl)amino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
PubChem CID59343190
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Name9-[[(1-benzylpiperidin-4-yl)amino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
SMILESOC1C2OCCCOC(C(CNC3CCN(Cc4ccccc4)CC3)O2)C1O
InChIInChI=1S/C21H32N2O5/c24-18-19(25)21-27-12-4-11-26-20(18)17(28-21)13-22-16-7-9-23(10-8-16)14-15-5-2-1-3-6-15/h1-3,5-6,16-22,24-25H,4,7-14H2
InChIKeyFPSDGEZNKSDCFL-UHFFFAOYSA-N
XLogP0.49
TPSA83.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 9-[[(1-benzylpiperidin-4-yl)amino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol with MolForge

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Related Compounds

1-benzyl-N-(1,3-dioxolan-2-ylmethyl)piperidin-4-amine
CID 69192482
1-benzyl-N-(1,3-dioxolan-2-ylmethyl)piperidin-4-amine;1,3-dioxolan-2-ylmethanamine
CID 158637276
9-[(4-benzyltriazol-1-yl)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
CID 59343187
1-benzyl-N-(cyclohex-3-en-1-ylmethyl)piperidin-4-amine
CID 4846949
1-benzyl-4-(1,3-dioxolan-2-yl)piperidine
CID 72714001
1-benzyl-N-[(1-methylpyrrolidin-2-yl)methyl]piperidin-4-amine
CID 112721976
N-[[(2R)-oxolan-2-yl]methyl]-1-(2-phenylethyl)piperidin-4-amine
CID 30982606
1-benzyl-N-methylpiperidin-4-amine
CID 4136128
1-benzyl-N-(cyclobutylmethyl)pyrrolidin-3-amine
CID 43298230
1-benzyl-N-[(1-ethylcyclobutyl)methyl]piperidin-4-amine
CID 103741195
N-[(1-benzylpyrrolidin-3-yl)methyl]oxan-4-amine
CID 50961692
N-(1-benzylpiperidin-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 2814953

Frequently Asked Questions

What is the IUPAC name of 9-[[(1-benzylpiperidin-4-yl)amino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol?
The IUPAC name of 9-[[(1-benzylpiperidin-4-yl)amino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol (CID 59343190) is 9-[[(1-benzylpiperidin-4-yl)amino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol.
What is the SMILES notation for 9-[[(1-benzylpiperidin-4-yl)amino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol?
The canonical SMILES for 9-[[(1-benzylpiperidin-4-yl)amino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol is OC1C2OCCCOC(C(CNC3CCN(Cc4ccccc4)CC3)O2)C1O.
What is the InChIKey of 9-[[(1-benzylpiperidin-4-yl)amino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol?
The InChIKey is FPSDGEZNKSDCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O5/c24-18-19(25)21-27-12-4-11-26-20(18)17(28-21)13-22-16-7-9-23(10-8-16)14-15-5-2-1-3-6-15/h1-3,5-6,16-22,24-25H,4,7-14H2.
What are the key properties of 9-[[(1-benzylpiperidin-4-yl)amino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol?
9-[[(1-benzylpiperidin-4-yl)amino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol has a molecular weight of 392.50 g/mol, XLogP of 0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[(1-benzylpiperidin-4-yl)amino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol is sourced from PubChem (CID 59343190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).