3-[(2-tert-butyloxan-3-yl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine

C18H35N3O2 — CID 109386481

IUPAC3-[(2-tert-butyloxan-3-yl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NCC1CCCOC1C(C)(C)C)N(C)CC1CCOC1
InChIInChI=1S/C18H35N3O2/c1-18(2,3)16-15(7-6-9-23-16)11-20-17(19-4)21(5)12-14-8-10-22-13-14/h14-16H,6-13H2,1-5H3,(H,19,20)
InChIKeyQDFXXHVEMDSMQP-UHFFFAOYSA-N
MW325.50 g/mol
LogP2.37
Rot. Bonds4

About 3-[(2-tert-butyloxan-3-yl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine

3-[(2-tert-butyloxan-3-yl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109386481) has the molecular formula C18H35N3O2 and a molecular weight of 325.50 g/mol. Its IUPAC name is 3-[(2-tert-butyloxan-3-yl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name3-[(2-tert-butyloxan-3-yl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109386481
Molecular FormulaC18H35N3O2
Molecular Weight325.50 g/mol
Exact Mass325.27
IUPAC Name3-[(2-tert-butyloxan-3-yl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NCC1CCCOC1C(C)(C)C)N(C)CC1CCOC1
InChIInChI=1S/C18H35N3O2/c1-18(2,3)16-15(7-6-9-23-16)11-20-17(19-4)21(5)12-14-8-10-22-13-14/h14-16H,6-13H2,1-5H3,(H,19,20)
InChIKeyQDFXXHVEMDSMQP-UHFFFAOYSA-N
XLogP2.37
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386507
3-[(2-tert-butyloxan-3-yl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109497838
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386506
1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109381458
1,2-dimethyl-3-[(4-methylmorpholin-2-yl)methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109385363
3-(2,2-difluoroethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386509
3-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109385143
3-(2-tert-butylsulfinylethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382271
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 109385383
3-(3-fluoropropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384464
1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382973
3-amino-1,2-dimethyl-1-(oxan-3-ylmethyl)guanidine
CID 104882236

Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyloxan-3-yl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 3-[(2-tert-butyloxan-3-yl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine (CID 109386481) is 3-[(2-tert-butyloxan-3-yl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 3-[(2-tert-butyloxan-3-yl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 3-[(2-tert-butyloxan-3-yl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine is C/N=C(/NCC1CCCOC1C(C)(C)C)N(C)CC1CCOC1.
What is the InChIKey of 3-[(2-tert-butyloxan-3-yl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is QDFXXHVEMDSMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O2/c1-18(2,3)16-15(7-6-9-23-16)11-20-17(19-4)21(5)12-14-8-10-22-13-14/h14-16H,6-13H2,1-5H3,(H,19,20).
What are the key properties of 3-[(2-tert-butyloxan-3-yl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
3-[(2-tert-butyloxan-3-yl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 325.50 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyloxan-3-yl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109386481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).