2-[(2-tert-butyloxan-3-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

C15H32IN3O2 — CID 111816129

IUPAC2-[(2-tert-butyloxan-3-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CC1CCCOC1C(C)(C)C.I
InChIInChI=1S/C15H31N3O2.HI/c1-11(10-19-5)18-14(16)17-9-12-7-6-8-20-13(12)15(2,3)4;/h11-13H,6-10H2,1-5H3,(H3,16,17,18);1H
InChIKeyDGTRDGMHJALDFH-UHFFFAOYSA-N
MW413.34 g/mol
LogP2.38
Rot. Bonds5

About 2-[(2-tert-butyloxan-3-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

2-[(2-tert-butyloxan-3-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (PubChem CID 111816129) has the molecular formula C15H32IN3O2 and a molecular weight of 413.34 g/mol. Its IUPAC name is 2-[(2-tert-butyloxan-3-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-tert-butyloxan-3-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
PubChem CID111816129
Molecular FormulaC15H32IN3O2
Molecular Weight413.34 g/mol
Exact Mass413.15
IUPAC Name2-[(2-tert-butyloxan-3-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CC1CCCOC1C(C)(C)C.I
InChIInChI=1S/C15H31N3O2.HI/c1-11(10-19-5)18-14(16)17-9-12-7-6-8-20-13(12)15(2,3)4;/h11-13H,6-10H2,1-5H3,(H3,16,17,18);1H
InChIKeyDGTRDGMHJALDFH-UHFFFAOYSA-N
XLogP2.38
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methoxypropan-2-yl)-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine
CID 111800036
1-(1-methoxypropan-2-yl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111041892
2-[(2-tert-butyloxan-3-yl)methyl]-1-cyclopropylguanidine
CID 111428540
2-[(2-tert-butyloxan-3-yl)methyl]-1-ethylguanidine
CID 111622990
2-[(2-tert-butyloxan-3-yl)methyl]-1-propylguanidine;hydroiodide
CID 111816155
2-(cyclooctylmethyl)-1-(1-methoxypropan-2-yl)guanidine
CID 111075413
2-(1,4-dioxan-2-ylmethyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 119119474
2-[(4-ethylcyclohexyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111076597
2-(3-cyclopentylpropyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111062793
1-(1-methoxypropan-2-yl)-2-(5-oxaspiro[3.5]nonan-8-ylmethyl)guanidine
CID 122097515
1-(1-methoxypropan-2-yl)-2-[(6-oxopiperidin-2-yl)methyl]guanidine;hydroiodide
CID 120606171
2-[(1-ethylpiperidin-2-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111803465

Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butyloxan-3-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[(2-tert-butyloxan-3-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (CID 111816129) is 2-[(2-tert-butyloxan-3-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-tert-butyloxan-3-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2-tert-butyloxan-3-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is COCC(C)N/C(N)=N/CC1CCCOC1C(C)(C)C.I.
What is the InChIKey of 2-[(2-tert-butyloxan-3-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The InChIKey is DGTRDGMHJALDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O2.HI/c1-11(10-19-5)18-14(16)17-9-12-7-6-8-20-13(12)15(2,3)4;/h11-13H,6-10H2,1-5H3,(H3,16,17,18);1H.
What are the key properties of 2-[(2-tert-butyloxan-3-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
2-[(2-tert-butyloxan-3-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide has a molecular weight of 413.34 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butyloxan-3-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111816129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).