1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide

C17H30IN3O3 — CID 111407106

IUPAC1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCCOC)NCCc1cccc(O)c1.I
InChIInChI=1S/C17H29N3O3.HI/c1-3-18-17(19-9-5-11-23-13-12-22-2)20-10-8-15-6-4-7-16(21)14-15;/h4,6-7,14,21H,3,5,8-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyHCHJFOPVSHMESW-UHFFFAOYSA-N
MW451.35 g/mol
LogP2.16
Rot. Bonds11

About 1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide

1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide (PubChem CID 111407106) has the molecular formula C17H30IN3O3 and a molecular weight of 451.35 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
PubChem CID111407106
Molecular FormulaC17H30IN3O3
Molecular Weight451.35 g/mol
Exact Mass451.13
IUPAC Name1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCCOC)NCCc1cccc(O)c1.I
InChIInChI=1S/C17H29N3O3.HI/c1-3-18-17(19-9-5-11-23-13-12-22-2)20-10-8-15-6-4-7-16(21)14-15;/h4,6-7,14,21H,3,5,8-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyHCHJFOPVSHMESW-UHFFFAOYSA-N
XLogP2.16
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 52.16
H-Bond Donors ≤ 53
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

2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]guanidine;hydroiodide
CID 111393290
1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405629
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111649140
1-ethyl-2-[2-(2-methoxyethoxy)ethyl]-3-(2-phenylethyl)guanidine
CID 111135487
1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111170429
2-[3-(3-bromophenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111768697
1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-(4-phenylmethoxybutyl)guanidine
CID 111404809
1-ethyl-2-[3-(4-hydroxyphenyl)propyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111797919
1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111169385
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111395696
1-[2-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111776701
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111361692

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide (CID 111407106) is 1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCCOC)NCCc1cccc(O)c1.I.
What is the InChIKey of 1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The InChIKey is HCHJFOPVSHMESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3.HI/c1-3-18-17(19-9-5-11-23-13-12-22-2)20-10-8-15-6-4-7-16(21)14-15;/h4,6-7,14,21H,3,5,8-13H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide has a molecular weight of 451.35 g/mol, XLogP of 2.16, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111407106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).