2-[(4-tert-butylphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide

C20H28IN3O2 — CID 111045467

IUPAC2-[(4-tert-butylphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2ccc(C(C)(C)C)cc2)cc1OC.I
InChIInChI=1S/C20H27N3O2.HI/c1-20(2,3)15-8-6-14(7-9-15)13-22-19(21)23-16-10-11-17(24-4)18(12-16)25-5;/h6-12H,13H2,1-5H3,(H3,21,22,23);1H
InChIKeyZQPGDFZFDFLQOT-UHFFFAOYSA-N
MW469.37 g/mol
LogP4.55
Rot. Bonds5

About 2-[(4-tert-butylphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide

2-[(4-tert-butylphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide (PubChem CID 111045467) has the molecular formula C20H28IN3O2 and a molecular weight of 469.37 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
PubChem CID111045467
Molecular FormulaC20H28IN3O2
Molecular Weight469.37 g/mol
Exact Mass469.12
IUPAC Name2-[(4-tert-butylphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2ccc(C(C)(C)C)cc2)cc1OC.I
InChIInChI=1S/C20H27N3O2.HI/c1-20(2,3)15-8-6-14(7-9-15)13-22-19(21)23-16-10-11-17(24-4)18(12-16)25-5;/h6-12H,13H2,1-5H3,(H3,21,22,23);1H
InChIKeyZQPGDFZFDFLQOT-UHFFFAOYSA-N
XLogP4.55
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 54.55
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-(3,4-dimethoxyphenyl)-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine
CID 111808554
2-[2-(4-tert-butylphenoxy)ethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111032388
2-[(4-chloro-3-methylphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 110032835
1-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]guanidine
CID 111805160
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111087128
1-(3,4-dimethoxyphenyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111046426
1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111814689
1-(3,4-dimethoxyphenyl)-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111062865
1-(3,4-dimethoxyphenyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]guanidine
CID 111100951
1-(3,4-dimethoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111079878
2-[2-(4-chlorophenyl)-2-methylpropyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111073571
1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-methylpropyl)guanidine
CID 111814690

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide (CID 111045467) is 2-[(4-tert-butylphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/Cc2ccc(C(C)(C)C)cc2)cc1OC.I.
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
The InChIKey is ZQPGDFZFDFLQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2.HI/c1-20(2,3)15-8-6-14(7-9-15)13-22-19(21)23-16-10-11-17(24-4)18(12-16)25-5;/h6-12H,13H2,1-5H3,(H3,21,22,23);1H.
What are the key properties of 2-[(4-tert-butylphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
2-[(4-tert-butylphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide has a molecular weight of 469.37 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111045467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).