1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

C22H32IN3O5 — CID 111213214

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(OC)c(OC)c1)NCc1cc(OC)c(OC)cc1OC.I
InChIInChI=1S/C22H31N3O5.HI/c1-23-22(24-10-9-15-7-8-17(26-2)19(11-15)28-4)25-14-16-12-20(29-5)21(30-6)13-18(16)27-3;/h7-8,11-13H,9-10,14H2,1-6H3,(H2,23,24,25);1H
InChIKeyYLRNCHLRLMMAGA-UHFFFAOYSA-N
MW545.42 g/mol
LogP3.26
Rot. Bonds10

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111213214) has the molecular formula C22H32IN3O5 and a molecular weight of 545.42 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111213214
Molecular FormulaC22H32IN3O5
Molecular Weight545.42 g/mol
Exact Mass545.14
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(OC)c(OC)c1)NCc1cc(OC)c(OC)cc1OC.I
InChIInChI=1S/C22H31N3O5.HI/c1-23-22(24-10-9-15-7-8-17(26-2)19(11-15)28-4)25-14-16-12-20(29-5)21(30-6)13-18(16)27-3;/h7-8,11-13H,9-10,14H2,1-6H3,(H2,23,24,25);1H
InChIKeyYLRNCHLRLMMAGA-UHFFFAOYSA-N
XLogP3.26
TPSA82.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.42
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3,4-dimethoxyphenyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111635275
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111213210
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171272
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368350
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
CID 111499368
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111213390
1-[(2-bromo-5-fluorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111215047
2-methyl-1-propyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111225506
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111213382
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111213322
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111793801
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]-2-methylguanidine;hydroiodide
CID 111215164

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111213214) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCCc1ccc(OC)c(OC)c1)NCc1cc(OC)c(OC)cc1OC.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is YLRNCHLRLMMAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5.HI/c1-23-22(24-10-9-15-7-8-17(26-2)19(11-15)28-4)25-14-16-12-20(29-5)21(30-6)13-18(16)27-3;/h7-8,11-13H,9-10,14H2,1-6H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 545.42 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111213214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).