1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide

C14H30IN3O2 — CID 111605002

IUPAC1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)OC)NCCC1CCCO1.I
InChIInChI=1S/C14H29N3O2.HI/c1-5-15-13(17-11-14(2,3)18-4)16-9-8-12-7-6-10-19-12;/h12H,5-11H2,1-4H3,(H2,15,16,17);1H
InChIKeyQSPLPQMIFKTBEM-UHFFFAOYSA-N
MW399.32 g/mol
LogP2.15
Rot. Bonds7

About 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide

1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111605002) has the molecular formula C14H30IN3O2 and a molecular weight of 399.32 g/mol. Its IUPAC name is 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
PubChem CID111605002
Molecular FormulaC14H30IN3O2
Molecular Weight399.32 g/mol
Exact Mass399.14
IUPAC Name1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)OC)NCCC1CCCO1.I
InChIInChI=1S/C14H29N3O2.HI/c1-5-15-13(17-11-14(2,3)18-4)16-9-8-12-7-6-10-19-12;/h12H,5-11H2,1-4H3,(H2,15,16,17);1H
InChIKeyQSPLPQMIFKTBEM-UHFFFAOYSA-N
XLogP2.15
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 52.15
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-ethyl-2-(2-methoxy-2-methylpropyl)-3-(oxolan-2-ylmethyl)guanidine
CID 111606489
tert-butyl N-[3-[[ethylamino-[2-(oxolan-2-yl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide
CID 111875606
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 111607382
2-[[ethylamino-[2-(oxolan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365158
1-tert-butyl-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine
CID 110966472
1-(2-cyclopropylethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111604611
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408424
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111324987
1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420688
1-ethyl-3-(2-methoxyethyl)-2-(oxolan-2-ylmethyl)guanidine
CID 110940944
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111575456
1-ethyl-3-(2-methoxyethyl)-2-(2-methoxy-2-methylpropyl)guanidine
CID 111606699

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide (CID 111605002) is 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(C)OC)NCCC1CCCO1.I.
What is the InChIKey of 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is QSPLPQMIFKTBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2.HI/c1-5-15-13(17-11-14(2,3)18-4)16-9-8-12-7-6-10-19-12;/h12H,5-11H2,1-4H3,(H2,15,16,17);1H.
What are the key properties of 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 399.32 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111605002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).