2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide

C21H30IN3O — CID 111665669

IUPAC2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1C)NCCC(O)c1ccccc1.I
InChIInChI=1S/C21H29N3O.HI/c1-4-22-21(24-15-19-11-10-16(2)14-17(19)3)23-13-12-20(25)18-8-6-5-7-9-18;/h5-11,14,20,25H,4,12-13,15H2,1-3H3,(H2,22,23,24);1H
InChIKeyGKSDADIYGJCRSD-UHFFFAOYSA-N
MW467.40 g/mol
LogP4.10
Rot. Bonds7

About 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide

2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide (PubChem CID 111665669) has the molecular formula C21H30IN3O and a molecular weight of 467.40 g/mol. Its IUPAC name is 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
PubChem CID111665669
Molecular FormulaC21H30IN3O
Molecular Weight467.40 g/mol
Exact Mass467.14
IUPAC Name2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1C)NCCC(O)c1ccccc1.I
InChIInChI=1S/C21H29N3O.HI/c1-4-22-21(24-15-19-11-10-16(2)14-17(19)3)23-13-12-20(25)18-8-6-5-7-9-18;/h5-11,14,20,25H,4,12-13,15H2,1-3H3,(H2,22,23,24);1H
InChIKeyGKSDADIYGJCRSD-UHFFFAOYSA-N
XLogP4.10
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111225204
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
CID 111665598
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-propylguanidine
CID 111665374
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111665765
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111665158
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine
CID 111665648
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
CID 111937778
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111665453
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110979890
2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide
CID 111937906
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine
CID 111664850
1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111999696

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide (CID 111665669) is 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)cc1C)NCCC(O)c1ccccc1.I.
What is the InChIKey of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
The InChIKey is GKSDADIYGJCRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O.HI/c1-4-22-21(24-15-19-11-10-16(2)14-17(19)3)23-13-12-20(25)18-8-6-5-7-9-18;/h5-11,14,20,25H,4,12-13,15H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide has a molecular weight of 467.40 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111665669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).