1-(3-methylphenyl)-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide

C23H26IN3O — CID 111053610

IUPAC1-(3-methylphenyl)-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/Cc2ccc(COCc3ccccc3)cc2)c1.I
InChIInChI=1S/C23H25N3O.HI/c1-18-6-5-9-22(14-18)26-23(24)25-15-19-10-12-21(13-11-19)17-27-16-20-7-3-2-4-8-20;/h2-14H,15-17H2,1H3,(H3,24,25,26);1H
InChIKeySGRIRTAOACTJGT-UHFFFAOYSA-N
MW487.39 g/mol
LogP5.26
Rot. Bonds7

About 1-(3-methylphenyl)-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide

1-(3-methylphenyl)-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111053610) has the molecular formula C23H26IN3O and a molecular weight of 487.39 g/mol. Its IUPAC name is 1-(3-methylphenyl)-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methylphenyl)-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111053610
Molecular FormulaC23H26IN3O
Molecular Weight487.39 g/mol
Exact Mass487.11
IUPAC Name1-(3-methylphenyl)-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/Cc2ccc(COCc3ccccc3)cc2)c1.I
InChIInChI=1S/C23H25N3O.HI/c1-18-6-5-9-22(14-18)26-23(24)25-15-19-10-12-21(13-11-19)17-27-16-20-7-3-2-4-8-20;/h2-14H,15-17H2,1H3,(H3,24,25,26);1H
InChIKeySGRIRTAOACTJGT-UHFFFAOYSA-N
XLogP5.26
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.39
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-[[4-(ethoxymethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine
CID 111054127
1-(3-methoxyphenyl)-2-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053736
2-[[4-(dimethylamino)phenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111033118
2-[(3-chlorophenyl)methyl]-1-(3-methylphenyl)guanidine
CID 111024200
1-(3-methylphenyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111052104
1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111022869
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111036067
2-[(6-methoxynaphthalen-2-yl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111039050
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide
CID 111071201
2-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111093267
1-(3-methylphenyl)-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111072818
2-benzyl-1-phenylguanidine
CID 12910062

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-methylphenyl)-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111053610) is 1-(3-methylphenyl)-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methylphenyl)-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-methylphenyl)-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide is Cc1cccc(N/C(N)=N/Cc2ccc(COCc3ccccc3)cc2)c1.I.
What is the InChIKey of 1-(3-methylphenyl)-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is SGRIRTAOACTJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O.HI/c1-18-6-5-9-22(14-18)26-23(24)25-15-19-10-12-21(13-11-19)17-27-16-20-7-3-2-4-8-20;/h2-14H,15-17H2,1H3,(H3,24,25,26);1H.
What are the key properties of 1-(3-methylphenyl)-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-(3-methylphenyl)-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 487.39 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111053610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).