3-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine

C15H29N5O — CID 109385143

IUPAC3-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NCC1CN2CCN1CC2)N(C)CC1CCOC1
InChIInChI=1S/C15H29N5O/c1-16-15(18(2)10-13-3-8-21-12-13)17-9-14-11-19-4-6-20(14)7-5-19/h13-14H,3-12H2,1-2H3,(H,16,17)
InChIKeyOHYCFVCNVCLSQU-UHFFFAOYSA-N
MW295.43 g/mol
LogP-0.47
Rot. Bonds4

About 3-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine

3-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109385143) has the molecular formula C15H29N5O and a molecular weight of 295.43 g/mol. Its IUPAC name is 3-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name3-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109385143
Molecular FormulaC15H29N5O
Molecular Weight295.43 g/mol
Exact Mass295.24
IUPAC Name3-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NCC1CN2CCN1CC2)N(C)CC1CCOC1
InChIInChI=1S/C15H29N5O/c1-16-15(18(2)10-13-3-8-21-12-13)17-9-14-11-19-4-6-20(14)7-5-19/h13-14H,3-12H2,1-2H3,(H,16,17)
InChIKeyOHYCFVCNVCLSQU-UHFFFAOYSA-N
XLogP-0.47
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109381458
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 109381696
1,2-dimethyl-3-[(4-methylmorpholin-2-yl)methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109385363
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 109385383
3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386453
3-(2,2-difluoroethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386509
1,2-dimethyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384614
3-[(2-tert-butyloxan-3-yl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386481
1,2-dimethyl-3-(2-methylcyclopropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109381536
1,2-dimethyl-3-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109381464
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386507
3-(3-fluoropropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384464

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 3-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine (CID 109385143) is 3-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 3-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 3-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine is C/N=C(/NCC1CN2CCN1CC2)N(C)CC1CCOC1.
What is the InChIKey of 3-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is OHYCFVCNVCLSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5O/c1-16-15(18(2)10-13-3-8-21-12-13)17-9-14-11-19-4-6-20(14)7-5-19/h13-14H,3-12H2,1-2H3,(H,16,17).
What are the key properties of 3-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
3-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 295.43 g/mol, XLogP of -0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109385143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).