1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide

C21H29FIN3O2 — CID 111816345

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/CC(C)(C)c2cccc(F)c2)cc1OC.I
InChIInChI=1S/C21H28FN3O2.HI/c1-21(2,16-6-5-7-17(22)13-16)14-25-20(23)24-11-10-15-8-9-18(26-3)19(12-15)27-4;/h5-9,12-13H,10-11,14H2,1-4H3,(H3,23,24,25);1H
InChIKeySXIVQAXQPCDGJW-UHFFFAOYSA-N
MW501.38 g/mol
LogP3.89
Rot. Bonds8

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide (PubChem CID 111816345) has the molecular formula C21H29FIN3O2 and a molecular weight of 501.38 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
PubChem CID111816345
Molecular FormulaC21H29FIN3O2
Molecular Weight501.38 g/mol
Exact Mass501.13
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/CC(C)(C)c2cccc(F)c2)cc1OC.I
InChIInChI=1S/C21H28FN3O2.HI/c1-21(2,16-6-5-7-17(22)13-16)14-25-20(23)24-11-10-15-8-9-18(26-3)19(12-15)27-4;/h5-9,12-13H,10-11,14H2,1-4H3,(H3,23,24,25);1H
InChIKeySXIVQAXQPCDGJW-UHFFFAOYSA-N
XLogP3.89
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.38
LogP ≤ 53.89
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'}

Analyze 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;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-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3-fluorophenyl)propyl]guanidine;hydroiodide
CID 111807113
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide
CID 111087975
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-dimethyl-3-phenylpropyl)guanidine;hydroiodide
CID 111815517
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111026699
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]guanidine
CID 111029334
2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide
CID 111089401
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111025556
1-(cyclobutylmethyl)-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111816383
2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-propylguanidine
CID 111805182
2-[2-(2,6-difluorophenyl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111060703
2-[2-(3-fluorophenyl)-2-methylpropyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111816381
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111625647

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide (CID 111816345) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide is COc1ccc(CCN/C(N)=N/CC(C)(C)c2cccc(F)c2)cc1OC.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide?
The InChIKey is SXIVQAXQPCDGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O2.HI/c1-21(2,16-6-5-7-17(22)13-16)14-25-20(23)24-11-10-15-8-9-18(26-3)19(12-15)27-4;/h5-9,12-13H,10-11,14H2,1-4H3,(H3,23,24,25);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide has a molecular weight of 501.38 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide is sourced from PubChem (CID 111816345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).