1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

C23H33IN4O2 — CID 111029765

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/CC(c2ccccc2)N2CCCC2)cc1OC.I
InChIInChI=1S/C23H32N4O2.HI/c1-28-21-11-10-18(16-22(21)29-2)12-13-25-23(24)26-17-20(27-14-6-7-15-27)19-8-4-3-5-9-19;/h3-5,8-11,16,20H,6-7,12-15,17H2,1-2H3,(H3,24,25,26);1H
InChIKeyHMBSAFCYBCFMIA-UHFFFAOYSA-N
MW524.45 g/mol
LogP3.61
Rot. Bonds9

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111029765) has the molecular formula C23H33IN4O2 and a molecular weight of 524.45 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111029765
Molecular FormulaC23H33IN4O2
Molecular Weight524.45 g/mol
Exact Mass524.16
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/CC(c2ccccc2)N2CCCC2)cc1OC.I
InChIInChI=1S/C23H32N4O2.HI/c1-28-21-11-10-18(16-22(21)29-2)12-13-25-23(24)26-17-20(27-14-6-7-15-27)19-8-4-3-5-9-19;/h3-5,8-11,16,20H,6-7,12-15,17H2,1-2H3,(H3,24,25,26);1H
InChIKeyHMBSAFCYBCFMIA-UHFFFAOYSA-N
XLogP3.61
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.45
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(4-methoxyphenyl)ethyl]-2-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine
CID 52500269
2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111054735
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111099797
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111027191
1-(2-methoxyethyl)-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 110913764
2-(3,4-dimethoxyphenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 51179547
2-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111911383
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 111054390
1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111027173
1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111029037
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(N-methylanilino)propyl]guanidine
CID 111056423
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111087122

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (CID 111029765) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is COc1ccc(CCN/C(N)=N/CC(c2ccccc2)N2CCCC2)cc1OC.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is HMBSAFCYBCFMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2.HI/c1-28-21-11-10-18(16-22(21)29-2)12-13-25-23(24)26-17-20(27-14-6-7-15-27)19-8-4-3-5-9-19;/h3-5,8-11,16,20H,6-7,12-15,17H2,1-2H3,(H3,24,25,26);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 524.45 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111029765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).