3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C13H28IN3O3 — CID 109382371

IUPAC3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOCCOC)N(C)CC1CCOC1.I
InChIInChI=1S/C13H27N3O3.HI/c1-14-13(15-5-7-18-9-8-17-3)16(2)10-12-4-6-19-11-12;/h12H,4-11H2,1-3H3,(H,14,15);1H
InChIKeyUWTVXGMLPXQBPB-UHFFFAOYSA-N
MW401.29 g/mol
LogP0.81
Rot. Bonds8

About 3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109382371) has the molecular formula C13H28IN3O3 and a molecular weight of 401.29 g/mol. Its IUPAC name is 3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109382371
Molecular FormulaC13H28IN3O3
Molecular Weight401.29 g/mol
Exact Mass401.12
IUPAC Name3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOCCOC)N(C)CC1CCOC1.I
InChIInChI=1S/C13H27N3O3.HI/c1-14-13(15-5-7-18-9-8-17-3)16(2)10-12-4-6-19-11-12;/h12H,4-11H2,1-3H3,(H,14,15);1H
InChIKeyUWTVXGMLPXQBPB-UHFFFAOYSA-N
XLogP0.81
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109382509
3-Ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109383619
3-Ethyl-2-(3-fluoropropyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384070
3-(3-Fluoropropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384465
3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111746504
2-(3-Ethoxypropyl)-1-(4-methoxybutyl)-3-(2-methoxyethyl)guanidine;hydroiodide
CID 75532515
N'-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 86778351
1-[(3-Methoxyoxolan-3-yl)methyl]-2-methylguanidine
CID 104704460
N-[(3-methoxyoxolan-3-yl)methyl]-4,5-dihydro-1H-imidazol-2-amine
CID 104704461
1-Ethyl-2-[(3-methoxyoxolan-3-yl)methyl]guanidine
CID 104704486
2-[(3-Methoxyoxolan-3-yl)methyl]-1-(2-methylpropyl)guanidine
CID 104704489
2-[(3-Methoxyoxolan-3-yl)methyl]-1-propylguanidine
CID 104704492

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109382371) is 3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is C/N=C(\NCCOCCOC)N(C)CC1CCOC1.I.
What is the InChIKey of 3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is UWTVXGMLPXQBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O3.HI/c1-14-13(15-5-7-18-9-8-17-3)16(2)10-12-4-6-19-11-12;/h12H,4-11H2,1-3H3,(H,14,15);1H.
What are the key properties of 3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 401.29 g/mol, XLogP of 0.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109382371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).