1-(3-methoxyphenyl)-2-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide

C23H26IN3O2 — CID 111053736

IUPAC1-(3-methoxyphenyl)-2-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/Cc2cccc(COCc3ccccc3)c2)c1.I
InChIInChI=1S/C23H25N3O2.HI/c1-27-22-12-6-11-21(14-22)26-23(24)25-15-19-9-5-10-20(13-19)17-28-16-18-7-3-2-4-8-18;/h2-14H,15-17H2,1H3,(H3,24,25,26);1H
InChIKeyTUPWTKJLPJELNL-UHFFFAOYSA-N
MW503.38 g/mol
LogP4.96
Rot. Bonds8

About 1-(3-methoxyphenyl)-2-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide

1-(3-methoxyphenyl)-2-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111053736) has the molecular formula C23H26IN3O2 and a molecular weight of 503.38 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111053736
Molecular FormulaC23H26IN3O2
Molecular Weight503.38 g/mol
Exact Mass503.11
IUPAC Name1-(3-methoxyphenyl)-2-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/Cc2cccc(COCc3ccccc3)c2)c1.I
InChIInChI=1S/C23H25N3O2.HI/c1-27-22-12-6-11-21(14-22)26-23(24)25-15-19-9-5-10-20(13-19)17-28-16-18-7-3-2-4-8-18;/h2-14H,15-17H2,1H3,(H3,24,25,26);1H
InChIKeyTUPWTKJLPJELNL-UHFFFAOYSA-N
XLogP4.96
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.38
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methoxyphenyl)-2-[[3-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111075946
2-[[3-(methoxymethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111053993
benzyl 3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111099727
1-(3-methoxyphenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111032679
1-(3-methoxyphenyl)-2-(2-phenylmethoxyethyl)guanidine
CID 111600655
1-(3-methoxyphenyl)-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111050435
1-(3-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111063263
1-(3-methylphenyl)-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053610
2-[[2-(methoxymethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111053898
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111051036
2-[(4-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111597475
2-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)guanidine
CID 111025676

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-methoxyphenyl)-2-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111053736) is 1-(3-methoxyphenyl)-2-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-methoxyphenyl)-2-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide is COc1cccc(N/C(N)=N/Cc2cccc(COCc3ccccc3)c2)c1.I.
What is the InChIKey of 1-(3-methoxyphenyl)-2-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is TUPWTKJLPJELNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2.HI/c1-27-22-12-6-11-21(14-22)26-23(24)25-15-19-9-5-10-20(13-19)17-28-16-18-7-3-2-4-8-18;/h2-14H,15-17H2,1H3,(H3,24,25,26);1H.
What are the key properties of 1-(3-methoxyphenyl)-2-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-(3-methoxyphenyl)-2-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 503.38 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111053736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).