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

C18H24IN3O3 — CID 111809159

IUPAC2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCCOc1cc(C/N=C(\N)Nc2cccc(OC)c2)ccc1OC.I
InChIInChI=1S/C18H23N3O3.HI/c1-4-24-17-10-13(8-9-16(17)23-3)12-20-18(19)21-14-6-5-7-15(11-14)22-2;/h5-11H,4,12H2,1-3H3,(H3,19,20,21);1H
InChIKeySDVJGMYMXQITBZ-UHFFFAOYSA-N
MW457.31 g/mol
LogP3.65
Rot. Bonds7

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

2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111809159) has the molecular formula C18H24IN3O3 and a molecular weight of 457.31 g/mol. Its IUPAC name is 2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
PubChem CID111809159
Molecular FormulaC18H24IN3O3
Molecular Weight457.31 g/mol
Exact Mass457.09
IUPAC Name2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCCOc1cc(C/N=C(\N)Nc2cccc(OC)c2)ccc1OC.I
InChIInChI=1S/C18H23N3O3.HI/c1-4-24-17-10-13(8-9-16(17)23-3)12-20-18(19)21-14-6-5-7-15(11-14)22-2;/h5-11H,4,12H2,1-3H3,(H3,19,20,21);1H
InChIKeySDVJGMYMXQITBZ-UHFFFAOYSA-N
XLogP3.65
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.31
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methoxyphenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111032679
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111809094
2-[(2-ethoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111044251
1-(3,4-dimethylphenyl)-2-[(3-ethoxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111809081
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine
CID 111068545
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111809135
2-[[4-(2-methoxyphenoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111808571
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111809128
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(2-methoxyphenyl)guanidine
CID 111809136
2-[[4-(2-methoxyphenoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111808572
2-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)guanidine
CID 111025676
1-(3-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111063263

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (CID 111809159) is 2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is CCOc1cc(C/N=C(\N)Nc2cccc(OC)c2)ccc1OC.I.
What is the InChIKey of 2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is SDVJGMYMXQITBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3.HI/c1-4-24-17-10-13(8-9-16(17)23-3)12-20-18(19)21-14-6-5-7-15(11-14)22-2;/h5-11H,4,12H2,1-3H3,(H3,19,20,21);1H.
What are the key properties of 2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 457.31 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111809159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).