12-benzyl-7-(3-methylbutyl)-4-oxa-7,12-diazadispiro[2.1.55.33]tridecane

C22H34N2O — CID 129069870

IUPAC12-benzyl-7-(3-methylbutyl)-4-oxa-7,12-diazadispiro[2.1.55.33]tridecane
SMILESCC(C)CCN1CCCC2(C1)CN(Cc1ccccc1)CC1(CC1)O2
InChIInChI=1S/C22H34N2O/c1-19(2)9-14-23-13-6-10-22(17-23)18-24(16-21(25-22)11-12-21)15-20-7-4-3-5-8-20/h3-5,7-8,19H,6,9-18H2,1-2H3
InChIKeySELHOUCRISCRHS-UHFFFAOYSA-N
MW342.53 g/mol
LogP3.93
Rot. Bonds5

About 12-benzyl-7-(3-methylbutyl)-4-oxa-7,12-diazadispiro[2.1.55.33]tridecane

12-benzyl-7-(3-methylbutyl)-4-oxa-7,12-diazadispiro[2.1.55.33]tridecane (PubChem CID 129069870) has the molecular formula C22H34N2O and a molecular weight of 342.53 g/mol. Its IUPAC name is 12-benzyl-7-(3-methylbutyl)-4-oxa-7,12-diazadispiro[2.1.55.33]tridecane.

Molecular Properties

Compound Name12-benzyl-7-(3-methylbutyl)-4-oxa-7,12-diazadispiro[2.1.55.33]tridecane
PubChem CID129069870
Molecular FormulaC22H34N2O
Molecular Weight342.53 g/mol
Exact Mass342.27
IUPAC Name12-benzyl-7-(3-methylbutyl)-4-oxa-7,12-diazadispiro[2.1.55.33]tridecane
SMILESCC(C)CCN1CCCC2(C1)CN(Cc1ccccc1)CC1(CC1)O2
InChIInChI=1S/C22H34N2O/c1-19(2)9-14-23-13-6-10-22(17-23)18-24(16-21(25-22)11-12-21)15-20-7-4-3-5-8-20/h3-5,7-8,19H,6,9-18H2,1-2H3
InChIKeySELHOUCRISCRHS-UHFFFAOYSA-N
XLogP3.93
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-Dimethyl-4-(1-(4-methylbenzyl)piperidin-4-yl)morpholine hydrochloride
CID 24761181
4,4'-[1,4-Phenylenebis(methylene)]dimorpholine
CID 250932
US10927128, Example 46
CID 135332725
4-Benzyl-2,2,6,6-tetramethylmorpholine
CID 12282999
US10421750, Example 14
CID 129053742
US10421750, Example 11
CID 129053751
2-(1-Benzylpiperidin-4-yl)-4-ethylmorpholine
CID 129053792
US10689398, Example 86
CID 129053806
US10689398, Example 16
CID 129053823
US10689398, Example 84
CID 129053873
US10689398, Example 82
CID 129069867
US10689398, Example 78
CID 129069868

Frequently Asked Questions

What is the IUPAC name of 12-benzyl-7-(3-methylbutyl)-4-oxa-7,12-diazadispiro[2.1.55.33]tridecane?
The IUPAC name of 12-benzyl-7-(3-methylbutyl)-4-oxa-7,12-diazadispiro[2.1.55.33]tridecane (CID 129069870) is 12-benzyl-7-(3-methylbutyl)-4-oxa-7,12-diazadispiro[2.1.55.33]tridecane.
What is the SMILES notation for 12-benzyl-7-(3-methylbutyl)-4-oxa-7,12-diazadispiro[2.1.55.33]tridecane?
The canonical SMILES for 12-benzyl-7-(3-methylbutyl)-4-oxa-7,12-diazadispiro[2.1.55.33]tridecane is CC(C)CCN1CCCC2(C1)CN(Cc1ccccc1)CC1(CC1)O2.
What is the InChIKey of 12-benzyl-7-(3-methylbutyl)-4-oxa-7,12-diazadispiro[2.1.55.33]tridecane?
The InChIKey is SELHOUCRISCRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O/c1-19(2)9-14-23-13-6-10-22(17-23)18-24(16-21(25-22)11-12-21)15-20-7-4-3-5-8-20/h3-5,7-8,19H,6,9-18H2,1-2H3.
What are the key properties of 12-benzyl-7-(3-methylbutyl)-4-oxa-7,12-diazadispiro[2.1.55.33]tridecane?
12-benzyl-7-(3-methylbutyl)-4-oxa-7,12-diazadispiro[2.1.55.33]tridecane has a molecular weight of 342.53 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzyl-7-(3-methylbutyl)-4-oxa-7,12-diazadispiro[2.1.55.33]tridecane is sourced from PubChem (CID 129069870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).