1-[2-(2,6-dimethylphenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide

C19H34IN3O3 — CID 111404214

IUPAC1-[2-(2,6-dimethylphenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCCOC)NCCOc1c(C)cccc1C.I
InChIInChI=1S/C19H33N3O3.HI/c1-5-20-19(21-10-7-12-24-15-14-23-4)22-11-13-25-18-16(2)8-6-9-17(18)3;/h6,8-9H,5,7,10-15H2,1-4H3,(H2,20,21,22);1H
InChIKeyZJYUALUPUVKXEF-UHFFFAOYSA-N
MW479.40 g/mol
LogP2.91
Rot. Bonds12

About 1-[2-(2,6-dimethylphenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide

1-[2-(2,6-dimethylphenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide (PubChem CID 111404214) has the molecular formula C19H34IN3O3 and a molecular weight of 479.40 g/mol. Its IUPAC name is 1-[2-(2,6-dimethylphenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,6-dimethylphenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
PubChem CID111404214
Molecular FormulaC19H34IN3O3
Molecular Weight479.40 g/mol
Exact Mass479.16
IUPAC Name1-[2-(2,6-dimethylphenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCCOC)NCCOc1c(C)cccc1C.I
InChIInChI=1S/C19H33N3O3.HI/c1-5-20-19(21-10-7-12-24-15-14-23-4)22-11-13-25-18-16(2)8-6-9-17(18)3;/h6,8-9H,5,7,10-15H2,1-4H3,(H2,20,21,22);1H
InChIKeyZJYUALUPUVKXEF-UHFFFAOYSA-N
XLogP2.91
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.40
LogP ≤ 52.91
H-Bond Donors ≤ 52
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-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111404627
1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111787284
1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111840133
1-[2-(2,6-dimethylphenoxy)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111646328
1,3-diethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 110926989
1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111787269
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(3-phenoxypropyl)guanidine
CID 111418357
N-[3-[2-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111405693
1-ethyl-2-(3-methoxypropyl)-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
CID 110975280
1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111407106
1-ethyl-2-[2-(2-methoxyethoxy)ethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276791
2-[3-(3-bromophenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111768697

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dimethylphenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,6-dimethylphenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide (CID 111404214) is 1-[2-(2,6-dimethylphenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,6-dimethylphenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,6-dimethylphenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCCOC)NCCOc1c(C)cccc1C.I.
What is the InChIKey of 1-[2-(2,6-dimethylphenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The InChIKey is ZJYUALUPUVKXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O3.HI/c1-5-20-19(21-10-7-12-24-15-14-23-4)22-11-13-25-18-16(2)8-6-9-17(18)3;/h6,8-9H,5,7,10-15H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(2,6-dimethylphenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
1-[2-(2,6-dimethylphenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide has a molecular weight of 479.40 g/mol, XLogP of 2.91, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dimethylphenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111404214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).