1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide

C20H28IN3O2 — CID 111183345

IUPAC1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(C)c(O)c(C)c1)NCc1ccc(OC)cc1.I
InChIInChI=1S/C20H27N3O2.HI/c1-5-21-20(22-12-16-6-8-18(25-4)9-7-16)23-13-17-10-14(2)19(24)15(3)11-17;/h6-11,24H,5,12-13H2,1-4H3,(H2,21,22,23);1H
InChIKeyXCWJGSVLVWTOQO-UHFFFAOYSA-N
MW469.37 g/mol
LogP3.89
Rot. Bonds6

About 1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide

1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111183345) has the molecular formula C20H28IN3O2 and a molecular weight of 469.37 g/mol. Its IUPAC name is 1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111183345
Molecular FormulaC20H28IN3O2
Molecular Weight469.37 g/mol
Exact Mass469.12
IUPAC Name1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(C)c(O)c(C)c1)NCc1ccc(OC)cc1.I
InChIInChI=1S/C20H27N3O2.HI/c1-5-21-20(22-12-16-6-8-18(25-4)9-7-16)23-13-17-10-14(2)19(24)15(3)11-17;/h6-11,24H,5,12-13H2,1-4H3,(H2,21,22,23);1H
InChIKeyXCWJGSVLVWTOQO-UHFFFAOYSA-N
XLogP3.89
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 53.89
H-Bond Donors ≤ 53
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-2,3-bis[(4-methoxyphenyl)methyl]guanidine
CID 111181237
2-benzyl-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
CID 110953544
1-ethyl-3-[[4-(methoxymethyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111182936
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111183317
1-ethyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181574
1-benzyl-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 110953853
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111131035
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111183669
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111243495
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111828320
2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111377802
2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111184068

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111183345) is 1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(C)c(O)c(C)c1)NCc1ccc(OC)cc1.I.
What is the InChIKey of 1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is XCWJGSVLVWTOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2.HI/c1-5-21-20(22-12-16-6-8-18(25-4)9-7-16)23-13-17-10-14(2)19(24)15(3)11-17;/h6-11,24H,5,12-13H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 469.37 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111183345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).