1-benzyl-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

C22H25IN4O2 — CID 110952307

IUPAC1-benzyl-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1)NCc1ccc(Oc2ccc(OC)cc2)nc1.I
InChIInChI=1S/C22H24N4O2.HI/c1-23-22(25-14-17-6-4-3-5-7-17)26-16-18-8-13-21(24-15-18)28-20-11-9-19(27-2)10-12-20;/h3-13,15H,14,16H2,1-2H3,(H2,23,25,26);1H
InChIKeyVQYWYKZEWGHMFR-UHFFFAOYSA-N
MW504.37 g/mol
LogP4.37
Rot. Bonds7

About 1-benzyl-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

1-benzyl-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 110952307) has the molecular formula C22H25IN4O2 and a molecular weight of 504.37 g/mol. Its IUPAC name is 1-benzyl-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID110952307
Molecular FormulaC22H25IN4O2
Molecular Weight504.37 g/mol
Exact Mass504.10
IUPAC Name1-benzyl-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1)NCc1ccc(Oc2ccc(OC)cc2)nc1.I
InChIInChI=1S/C22H24N4O2.HI/c1-23-22(25-14-17-6-4-3-5-7-17)26-16-18-8-13-21(24-15-18)28-20-11-9-19(27-2)10-12-20;/h3-13,15H,14,16H2,1-2H3,(H2,23,25,26);1H
InChIKeyVQYWYKZEWGHMFR-UHFFFAOYSA-N
XLogP4.37
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.37
LogP ≤ 54.37
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'}

Analyze 1-benzyl-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-methoxyphenyl)methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111183561
1-benzyl-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 110954680
1-(2-methoxyethyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110939349
1-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-propylguanidine
CID 111225203
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232698
1-[2-(2-fluorophenyl)ethyl]-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111362535
1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134454
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171350
1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199473
1-(3-butoxypropyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111238669
1-[2-(1H-indol-3-yl)ethyl]-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 110995399
1-benzyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 110952298

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-benzyl-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (CID 110952307) is 1-benzyl-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-benzyl-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccccc1)NCc1ccc(Oc2ccc(OC)cc2)nc1.I.
What is the InChIKey of 1-benzyl-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is VQYWYKZEWGHMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2.HI/c1-23-22(25-14-17-6-4-3-5-7-17)26-16-18-8-13-21(24-15-18)28-20-11-9-19(27-2)10-12-20;/h3-13,15H,14,16H2,1-2H3,(H2,23,25,26);1H.
What are the key properties of 1-benzyl-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
1-benzyl-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 504.37 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110952307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).