2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide

C17H37IN4O — CID 111180154

IUPAC2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)N1CC(C)OC(C)C1)NCC(C)C.I
InChIInChI=1S/C17H36N4O.HI/c1-8-18-16(19-9-13(2)3)20-12-17(6,7)21-10-14(4)22-15(5)11-21;/h13-15H,8-12H2,1-7H3,(H2,18,19,20);1H
InChIKeyUJIWBPYBVQWFLE-UHFFFAOYSA-N
MW440.41 g/mol
LogP2.70
Rot. Bonds6

About 2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide

2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111180154) has the molecular formula C17H37IN4O and a molecular weight of 440.41 g/mol. Its IUPAC name is 2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111180154
Molecular FormulaC17H37IN4O
Molecular Weight440.41 g/mol
Exact Mass440.20
IUPAC Name2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)N1CC(C)OC(C)C1)NCC(C)C.I
InChIInChI=1S/C17H36N4O.HI/c1-8-18-16(19-9-13(2)3)20-12-17(6,7)21-10-14(4)22-15(5)11-21;/h13-15H,8-12H2,1-7H3,(H2,18,19,20);1H
InChIKeyUJIWBPYBVQWFLE-UHFFFAOYSA-N
XLogP2.70
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 52.70
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

2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111895638
2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138986
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(2-methylpropyl)guanidine
CID 111179212
1-cyclopentyl-2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-ethylguanidine
CID 110992479
1-[2-(2-butoxyethoxy)ethyl]-2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-ethylguanidine
CID 111693892
2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
CID 111663834
2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 111354354
1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-methylpropyl)guanidine
CID 111967005
3-[2-[[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632306
1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898358
1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970934
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-propan-2-ylguanidine;hydroiodide
CID 111125239

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide (CID 111180154) is 2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(C)N1CC(C)OC(C)C1)NCC(C)C.I.
What is the InChIKey of 2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is UJIWBPYBVQWFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4O.HI/c1-8-18-16(19-9-13(2)3)20-12-17(6,7)21-10-14(4)22-15(5)11-21;/h13-15H,8-12H2,1-7H3,(H2,18,19,20);1H.
What are the key properties of 2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 440.41 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111180154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).