1-[2-(2-methoxyethoxy)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide

C17H30IN3O3 — CID 111388811

IUPAC1-[2-(2-methoxyethoxy)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOCCOC)NCCc1cc(C)ccc1OC.I
InChIInChI=1S/C17H29N3O3.HI/c1-14-5-6-16(22-4)15(13-14)7-8-19-17(18-2)20-9-10-23-12-11-21-3;/h5-6,13H,7-12H2,1-4H3,(H2,18,19,20);1H
InChIKeyAYSNJCQIWSHUGU-UHFFFAOYSA-N
MW451.35 g/mol
LogP1.99
Rot. Bonds10

About 1-[2-(2-methoxyethoxy)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide

1-[2-(2-methoxyethoxy)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111388811) has the molecular formula C17H30IN3O3 and a molecular weight of 451.35 g/mol. Its IUPAC name is 1-[2-(2-methoxyethoxy)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-methoxyethoxy)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111388811
Molecular FormulaC17H30IN3O3
Molecular Weight451.35 g/mol
Exact Mass451.13
IUPAC Name1-[2-(2-methoxyethoxy)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOCCOC)NCCc1cc(C)ccc1OC.I
InChIInChI=1S/C17H29N3O3.HI/c1-14-5-6-16(22-4)15(13-14)7-8-19-17(18-2)20-9-10-23-12-11-21-3;/h5-6,13H,7-12H2,1-4H3,(H2,18,19,20);1H
InChIKeyAYSNJCQIWSHUGU-UHFFFAOYSA-N
XLogP1.99
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 51.99
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-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111389495
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134986
methyl 4-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111389493
4-methoxy-N-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111388789
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368350
1-[2-(diethylamino)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111389438
N-tert-butyl-2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111385624
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111778874
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine
CID 111125264
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360792
methyl 4-[[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111162367
3-methoxy-N-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111388411

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyethoxy)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2-methoxyethoxy)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111388811) is 1-[2-(2-methoxyethoxy)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-methoxyethoxy)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-methoxyethoxy)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCOCCOC)NCCc1cc(C)ccc1OC.I.
What is the InChIKey of 1-[2-(2-methoxyethoxy)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is AYSNJCQIWSHUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3.HI/c1-14-5-6-16(22-4)15(13-14)7-8-19-17(18-2)20-9-10-23-12-11-21-3;/h5-6,13H,7-12H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(2-methoxyethoxy)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[2-(2-methoxyethoxy)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 451.35 g/mol, XLogP of 1.99, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyethoxy)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111388811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).