1-[(2-ethoxyphenyl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide

C23H26FIN4O2 — CID 111881998

IUPAC1-[(2-ethoxyphenyl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCOc1ccccc1CN/C(=N\C)NCc1ccc(Oc2cccnc2)c(F)c1.I
InChIInChI=1S/C23H25FN4O2.HI/c1-3-29-21-9-5-4-7-18(21)15-28-23(25-2)27-14-17-10-11-22(20(24)13-17)30-19-8-6-12-26-16-19;/h4-13,16H,3,14-15H2,1-2H3,(H2,25,27,28);1H
InChIKeyAIMKETCDYFHSDJ-UHFFFAOYSA-N
MW536.39 g/mol
LogP4.89
Rot. Bonds8

About 1-[(2-ethoxyphenyl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[(2-ethoxyphenyl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111881998) has the molecular formula C23H26FIN4O2 and a molecular weight of 536.39 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111881998
Molecular FormulaC23H26FIN4O2
Molecular Weight536.39 g/mol
Exact Mass536.11
IUPAC Name1-[(2-ethoxyphenyl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCOc1ccccc1CN/C(=N\C)NCc1ccc(Oc2cccnc2)c(F)c1.I
InChIInChI=1S/C23H25FN4O2.HI/c1-3-29-21-9-5-4-7-18(21)15-28-23(25-2)27-14-17-10-11-22(20(24)13-17)30-19-8-6-12-26-16-19;/h4-13,16H,3,14-15H2,1-2H3,(H2,25,27,28);1H
InChIKeyAIMKETCDYFHSDJ-UHFFFAOYSA-N
XLogP4.89
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.39
LogP ≤ 54.89
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-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111228372
1-benzyl-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine
CID 110952626
1-[(2,5-difluorophenyl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine
CID 111903459
1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135152
1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-pentylguanidine
CID 111129359
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine
CID 111846945
1-[(2,4-dimethoxyphenyl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine
CID 111880107
1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110939795
1-tert-butyl-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110964790
1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111833372
1-[(4-ethoxy-3-fluorophenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111833510
1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402035

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2-ethoxyphenyl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111881998) is 1-[(2-ethoxyphenyl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-ethoxyphenyl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-ethoxyphenyl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide is CCOc1ccccc1CN/C(=N\C)NCc1ccc(Oc2cccnc2)c(F)c1.I.
What is the InChIKey of 1-[(2-ethoxyphenyl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is AIMKETCDYFHSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2.HI/c1-3-29-21-9-5-4-7-18(21)15-28-23(25-2)27-14-17-10-11-22(20(24)13-17)30-19-8-6-12-26-16-19;/h4-13,16H,3,14-15H2,1-2H3,(H2,25,27,28);1H.
What are the key properties of 1-[(2-ethoxyphenyl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[(2-ethoxyphenyl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 536.39 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxyphenyl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111881998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).