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

C20H28IN3O4 — CID 111249198

IUPAC1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(OC)c1)NCc1cc(OC)c(OC)cc1OC.I
InChIInChI=1S/C20H27N3O4.HI/c1-21-20(22-12-14-7-6-8-16(9-14)24-2)23-13-15-10-18(26-4)19(27-5)11-17(15)25-3;/h6-11H,12-13H2,1-5H3,(H2,21,22,23);1H
InChIKeyLIKMNCLDJBVMMT-UHFFFAOYSA-N
MW501.37 g/mol
LogP3.20
Rot. Bonds8

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

1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111249198) has the molecular formula C20H28IN3O4 and a molecular weight of 501.37 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111249198
Molecular FormulaC20H28IN3O4
Molecular Weight501.37 g/mol
Exact Mass501.11
IUPAC Name1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(OC)c1)NCc1cc(OC)c(OC)cc1OC.I
InChIInChI=1S/C20H27N3O4.HI/c1-21-20(22-12-14-7-6-8-16(9-14)24-2)23-13-15-10-18(26-4)19(27-5)11-17(15)25-3;/h6-11H,12-13H2,1-5H3,(H2,21,22,23);1H
InChIKeyLIKMNCLDJBVMMT-UHFFFAOYSA-N
XLogP3.20
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.37
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216424
1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201293
1-[(2,3-dimethoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111250201
1-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250544
2-(3-methoxyphenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
CID 18116287
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111250672
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111878822
1-[(3-methoxyphenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111249800
1-[(3-methoxyphenyl)methyl]-2-methyl-3-prop-2-ynylguanidine
CID 111250061
1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111625977
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249634
1-[(3-methoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111129786

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111249198) is 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1cccc(OC)c1)NCc1cc(OC)c(OC)cc1OC.I.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is LIKMNCLDJBVMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4.HI/c1-21-20(22-12-14-7-6-8-16(9-14)24-2)23-13-15-10-18(26-4)19(27-5)11-17(15)25-3;/h6-11H,12-13H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 501.37 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111249198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).