1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide

C20H29IN4O — CID 111649573

IUPAC1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1OC)NCCc1cc(C)cc(C)c1.I
InChIInChI=1S/C20H28N4O.HI/c1-5-21-20(24-14-18-7-6-9-22-19(18)25-4)23-10-8-17-12-15(2)11-16(3)13-17;/h6-7,9,11-13H,5,8,10,14H2,1-4H3,(H2,21,23,24);1H
InChIKeyWTVHSKWBUAFQMY-UHFFFAOYSA-N
MW468.38 g/mol
LogP3.62
Rot. Bonds7

About 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide

1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111649573) has the molecular formula C20H29IN4O and a molecular weight of 468.38 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111649573
Molecular FormulaC20H29IN4O
Molecular Weight468.38 g/mol
Exact Mass468.14
IUPAC Name1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1OC)NCCc1cc(C)cc(C)c1.I
InChIInChI=1S/C20H28N4O.HI/c1-5-21-20(24-14-18-7-6-9-22-19(18)25-4)23-10-8-17-12-15(2)11-16(3)13-17;/h6-7,9,11-13H,5,8,10,14H2,1-4H3,(H2,21,23,24);1H
InChIKeyWTVHSKWBUAFQMY-UHFFFAOYSA-N
XLogP3.62
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.38
LogP ≤ 53.62
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-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111170484
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111245564
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111588726
1-butyl-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111151098
1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111588756
1-(cyclopropylmethyl)-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111870756
1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111243377
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111575304
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111176633
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110939194
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111397900
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111214666

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111649573) is 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccnc1OC)NCCc1cc(C)cc(C)c1.I.
What is the InChIKey of 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is WTVHSKWBUAFQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O.HI/c1-5-21-20(24-14-18-7-6-9-22-19(18)25-4)23-10-8-17-12-15(2)11-16(3)13-17;/h6-7,9,11-13H,5,8,10,14H2,1-4H3,(H2,21,23,24);1H.
What are the key properties of 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 468.38 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111649573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).