1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide

C21H38IN3O4 — CID 111574924

IUPAC1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
SMILESCCOc1cc(CCCN/C(=N/C)NCCCCOCCOC)ccc1OC.I
InChIInChI=1S/C21H37N3O4.HI/c1-5-28-20-17-18(10-11-19(20)26-4)9-8-13-24-21(22-2)23-12-6-7-14-27-16-15-25-3;/h10-11,17H,5-9,12-16H2,1-4H3,(H2,22,23,24);1H
InChIKeyCIGHHUBHUDULKS-UHFFFAOYSA-N
MW523.46 g/mol
LogP3.25
Rot. Bonds15

About 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide

1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide (PubChem CID 111574924) has the molecular formula C21H38IN3O4 and a molecular weight of 523.46 g/mol. Its IUPAC name is 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
PubChem CID111574924
Molecular FormulaC21H38IN3O4
Molecular Weight523.46 g/mol
Exact Mass523.19
IUPAC Name1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
SMILESCCOc1cc(CCCN/C(=N/C)NCCCCOCCOC)ccc1OC.I
InChIInChI=1S/C21H37N3O4.HI/c1-5-28-20-17-18(10-11-19(20)26-4)9-8-13-24-21(22-2)23-12-6-7-14-27-16-15-25-3;/h10-11,17H,5-9,12-16H2,1-4H3,(H2,22,23,24);1H
InChIKeyCIGHHUBHUDULKS-UHFFFAOYSA-N
XLogP3.25
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.46
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111787315
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111246527
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111574672
1-(3-butoxypropyl)-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine
CID 111238703
1-benzyl-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111574352
tert-butyl N-[3-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111573976
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111574530
2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111574220
N-benzyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111573992
N-cyclohexyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111574679
1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225282
1-butyl-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111151971

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide (CID 111574924) is 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide is CCOc1cc(CCCN/C(=N/C)NCCCCOCCOC)ccc1OC.I.
What is the InChIKey of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide?
The InChIKey is CIGHHUBHUDULKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O4.HI/c1-5-28-20-17-18(10-11-19(20)26-4)9-8-13-24-21(22-2)23-12-6-7-14-27-16-15-25-3;/h10-11,17H,5-9,12-16H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide?
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide has a molecular weight of 523.46 g/mol, XLogP of 3.25, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111574924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).