1-[(2-ethoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide

C19H25FIN3O2 — CID 111880346

IUPAC1-[(2-ethoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide
SMILESCCOc1ccccc1CN/C(=N/C)NCCOc1cccc(F)c1.I
InChIInChI=1S/C19H24FN3O2.HI/c1-3-24-18-10-5-4-7-15(18)14-23-19(21-2)22-11-12-25-17-9-6-8-16(20)13-17;/h4-10,13H,3,11-12,14H2,1-2H3,(H2,21,22,23);1H
InChIKeyBVNRZERJNIKVLG-UHFFFAOYSA-N
MW473.33 g/mol
LogP3.59
Rot. Bonds8

About 1-[(2-ethoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide

1-[(2-ethoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111880346) has the molecular formula C19H25FIN3O2 and a molecular weight of 473.33 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111880346
Molecular FormulaC19H25FIN3O2
Molecular Weight473.33 g/mol
Exact Mass473.10
IUPAC Name1-[(2-ethoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide
SMILESCCOc1ccccc1CN/C(=N/C)NCCOc1cccc(F)c1.I
InChIInChI=1S/C19H24FN3O2.HI/c1-3-24-18-10-5-4-7-15(18)14-23-19(21-2)22-11-12-25-17-9-6-8-16(20)13-17;/h4-10,13H,3,11-12,14H2,1-2H3,(H2,21,22,23);1H
InChIKeyBVNRZERJNIKVLG-UHFFFAOYSA-N
XLogP3.59
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.33
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(difluoromethoxy)phenyl]methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111864775
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111878250
1-(2-ethoxyethyl)-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine
CID 111894291
1-[(2-ethoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111265189
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006679
1-[(4-ethoxy-3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111833055
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128254
2-methyl-1-(2-phenoxyethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111006763
1-[2-(3-fluorophenoxy)ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111970875
N-[3-[2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111577362
1-[(2-ethoxyphenyl)methyl]-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111881334
1-[(3-fluorophenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine
CID 111417421

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2-ethoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide (CID 111880346) is 1-[(2-ethoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-ethoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-ethoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide is CCOc1ccccc1CN/C(=N/C)NCCOc1cccc(F)c1.I.
What is the InChIKey of 1-[(2-ethoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is BVNRZERJNIKVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O2.HI/c1-3-24-18-10-5-4-7-15(18)14-23-19(21-2)22-11-12-25-17-9-6-8-16(20)13-17;/h4-10,13H,3,11-12,14H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[(2-ethoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide?
1-[(2-ethoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 473.33 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111880346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).