1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide

C20H28IN3O2 — CID 111783181

IUPAC1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCOc1cc(CN/C(=N/C)NCc2ccc(C)cc2)ccc1OC.I
InChIInChI=1S/C20H27N3O2.HI/c1-5-25-19-12-17(10-11-18(19)24-4)14-23-20(21-3)22-13-16-8-6-15(2)7-9-16;/h6-12H,5,13-14H2,1-4H3,(H2,21,22,23);1H
InChIKeyMRWKADKPVLDHRD-UHFFFAOYSA-N
MW469.37 g/mol
LogP3.89
Rot. Bonds7

About 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide

1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111783181) has the molecular formula C20H28IN3O2 and a molecular weight of 469.37 g/mol. Its IUPAC name is 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111783181
Molecular FormulaC20H28IN3O2
Molecular Weight469.37 g/mol
Exact Mass469.12
IUPAC Name1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCOc1cc(CN/C(=N/C)NCc2ccc(C)cc2)ccc1OC.I
InChIInChI=1S/C20H27N3O2.HI/c1-5-25-19-12-17(10-11-18(19)24-4)14-23-20(21-3)22-13-16-8-6-15(2)7-9-16;/h6-12H,5,13-14H2,1-4H3,(H2,21,22,23);1H
InChIKeyMRWKADKPVLDHRD-UHFFFAOYSA-N
XLogP3.89
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
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'}

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Related Compounds

1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111781846
1-[(4-ethoxy-3-fluorophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111833330
1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244417
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3-dimethylguanidine
CID 111335906
1-[(2,4-dimethylphenyl)methyl]-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine
CID 111938413
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111243916
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111335909
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244063
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472049
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111779944
1-benzyl-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111574352
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111243917

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide (CID 111783181) is 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide is CCOc1cc(CN/C(=N/C)NCc2ccc(C)cc2)ccc1OC.I.
What is the InChIKey of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is MRWKADKPVLDHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2.HI/c1-5-25-19-12-17(10-11-18(19)24-4)14-23-20(21-3)22-13-16-8-6-15(2)7-9-16;/h6-12H,5,13-14H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 469.37 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111783181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).