1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide

C21H29FIN3O3 — CID 111680905

IUPAC1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESCCOc1ccc(CN/C(=N/C)NCC(C)Oc2cccc(F)c2)cc1OC.I
InChIInChI=1S/C21H28FN3O3.HI/c1-5-27-19-10-9-16(11-20(19)26-4)14-25-21(23-3)24-13-15(2)28-18-8-6-7-17(22)12-18;/h6-12,15H,5,13-14H2,1-4H3,(H2,23,24,25);1H
InChIKeyQNXHEQKMAVJQNL-UHFFFAOYSA-N
MW517.38 g/mol
LogP3.98
Rot. Bonds9

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

1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111680905) has the molecular formula C21H29FIN3O3 and a molecular weight of 517.38 g/mol. Its IUPAC name is 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111680905
Molecular FormulaC21H29FIN3O3
Molecular Weight517.38 g/mol
Exact Mass517.12
IUPAC Name1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESCCOc1ccc(CN/C(=N/C)NCC(C)Oc2cccc(F)c2)cc1OC.I
InChIInChI=1S/C21H28FN3O3.HI/c1-5-27-19-10-9-16(11-20(19)26-4)14-25-21(23-3)24-13-15(2)28-18-8-6-7-17(22)12-18;/h6-12,15H,5,13-14H2,1-4H3,(H2,23,24,25);1H
InChIKeyQNXHEQKMAVJQNL-UHFFFAOYSA-N
XLogP3.98
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.38
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(3-fluorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111503140
1-benzyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111492793
1-[2-(3-fluorophenoxy)propyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111681528
1-[2-(3-fluorophenoxy)propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111503099
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681899
methyl N-[4-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111681647
1-[(4-cyanophenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681671
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111681508
1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201873
N-ethyl-2-[4-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide
CID 111877486
N-ethyl-3-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111680908
methyl 2-methoxy-5-[[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111679951

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide (CID 111680905) is 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide is CCOc1ccc(CN/C(=N/C)NCC(C)Oc2cccc(F)c2)cc1OC.I.
What is the InChIKey of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is QNXHEQKMAVJQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3.HI/c1-5-27-19-10-9-16(11-20(19)26-4)14-25-21(23-3)24-13-15(2)28-18-8-6-7-17(22)12-18;/h6-12,15H,5,13-14H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 517.38 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111680905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).