3-benzyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide

C18H24IN3O2 — CID 111052099

IUPAC3-benzyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide
SMILESCOc1ccc(C/N=C(/NCc2ccccc2)N(C)C)cc1O.I
InChIInChI=1S/C18H23N3O2.HI/c1-21(2)18(19-12-14-7-5-4-6-8-14)20-13-15-9-10-17(23-3)16(22)11-15;/h4-11,22H,12-13H2,1-3H3,(H,19,20);1H
InChIKeyROOVXBIGIBSCAE-UHFFFAOYSA-N
MW441.31 g/mol
LogP3.23
Rot. Bonds5

About 3-benzyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide

3-benzyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide (PubChem CID 111052099) has the molecular formula C18H24IN3O2 and a molecular weight of 441.31 g/mol. Its IUPAC name is 3-benzyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-benzyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide
PubChem CID111052099
Molecular FormulaC18H24IN3O2
Molecular Weight441.31 g/mol
Exact Mass441.09
IUPAC Name3-benzyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide
SMILESCOc1ccc(C/N=C(/NCc2ccccc2)N(C)C)cc1O.I
InChIInChI=1S/C18H23N3O2.HI/c1-21(2)18(19-12-14-7-5-4-6-8-14)20-13-15-9-10-17(23-3)16(22)11-15;/h4-11,22H,12-13H2,1-3H3,(H,19,20);1H
InChIKeyROOVXBIGIBSCAE-UHFFFAOYSA-N
XLogP3.23
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.31
LogP ≤ 53.23
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

methyl 5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111063870
N-[5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111094577
3-benzyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1,1-dimethylguanidine
CID 111066693
1-benzyl-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine
CID 110950448
3-benzyl-2-[(2-methoxy-4-pyridinyl)methyl]-1,1-dimethylguanidine
CID 111041651
2-benzyl-3-[3-(3,4-dimethoxyphenyl)propyl]-1,1-dimethylguanidine
CID 111085135
2-benzyl-3-[[4-(ethoxymethyl)phenyl]methyl]-1,1-dimethylguanidine
CID 111054171
2-benzyl-1,1-dimethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111045119
2-benzyl-3-[(4-cyanophenyl)methyl]-1,1-dimethylguanidine
CID 111052373
1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 110953555
2-benzyl-3-[2-(2-methoxyphenyl)ethyl]-1,1-dimethylguanidine;hydroiodide
CID 111030115
3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111071197

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide?
The IUPAC name of 3-benzyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide (CID 111052099) is 3-benzyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-benzyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-benzyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide is COc1ccc(C/N=C(/NCc2ccccc2)N(C)C)cc1O.I.
What is the InChIKey of 3-benzyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide?
The InChIKey is ROOVXBIGIBSCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2.HI/c1-21(2)18(19-12-14-7-5-4-6-8-14)20-13-15-9-10-17(23-3)16(22)11-15;/h4-11,22H,12-13H2,1-3H3,(H,19,20);1H.
What are the key properties of 3-benzyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide?
3-benzyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide has a molecular weight of 441.31 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111052099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).