1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide

C20H28IN3O2 — CID 111900912

IUPAC1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C)c1)NCc1cccc(OC)c1OC.I
InChIInChI=1S/C20H27N3O2.HI/c1-5-21-20(22-13-16-9-6-8-15(2)12-16)23-14-17-10-7-11-18(24-3)19(17)25-4;/h6-12H,5,13-14H2,1-4H3,(H2,21,22,23);1H
InChIKeyHZUDRHLNGFACIP-UHFFFAOYSA-N
MW469.37 g/mol
LogP3.89
Rot. Bonds7

About 1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide

1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111900912) has the molecular formula C20H28IN3O2 and a molecular weight of 469.37 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111900912
Molecular FormulaC20H28IN3O2
Molecular Weight469.37 g/mol
Exact Mass469.12
IUPAC Name1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C)c1)NCc1cccc(OC)c1OC.I
InChIInChI=1S/C20H27N3O2.HI/c1-5-21-20(22-13-16-9-6-8-15(2)12-16)23-14-17-10-7-11-18(24-3)19(17)25-4;/h6-12H,5,13-14H2,1-4H3,(H2,21,22,23);1H
InChIKeyHZUDRHLNGFACIP-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-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249341
1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111231252
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-ethylphenyl)methyl]guanidine;hydroiodide
CID 111636692
1-ethyl-2-[(3-methylphenyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111900735
2-[(2,5-difluorophenyl)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111902996
1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111899720
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216704
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111264774
1-ethyl-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111378079
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111985672
methyl 5-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111900490
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376250

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide (CID 111900912) is 1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(C)c1)NCc1cccc(OC)c1OC.I.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is HZUDRHLNGFACIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2.HI/c1-5-21-20(22-13-16-9-6-8-15(2)12-16)23-14-17-10-7-11-18(24-3)19(17)25-4;/h6-12H,5,13-14H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-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-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111900912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).