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

C21H30IN3O4 — CID 111217062

IUPAC1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1OC)NCc1ccccc1OC.I
InChIInChI=1S/C21H29N3O4.HI/c1-6-22-21(23-13-15-9-7-8-10-17(15)25-2)24-14-16-11-12-18(26-3)20(28-5)19(16)27-4;/h7-12H,6,13-14H2,1-5H3,(H2,22,23,24);1H
InChIKeyNQMBVSPSAZKEST-UHFFFAOYSA-N
MW515.39 g/mol
LogP3.59
Rot. Bonds9

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

1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111217062) has the molecular formula C21H30IN3O4 and a molecular weight of 515.39 g/mol. Its IUPAC name is 1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111217062
Molecular FormulaC21H30IN3O4
Molecular Weight515.39 g/mol
Exact Mass515.13
IUPAC Name1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1OC)NCc1ccccc1OC.I
InChIInChI=1S/C21H29N3O4.HI/c1-6-22-21(23-13-15-9-7-8-10-17(15)25-2)24-14-16-11-12-18(26-3)20(28-5)19(16)27-4;/h7-12H,6,13-14H2,1-5H3,(H2,22,23,24);1H
InChIKeyNQMBVSPSAZKEST-UHFFFAOYSA-N
XLogP3.59
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.39
LogP ≤ 53.59
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-chlorophenyl)methyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111174184
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111174185
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-ethylphenyl)methyl]guanidine;hydroiodide
CID 111636692
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111264774
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111882896
1-ethyl-3-[[2-(methoxymethyl)phenyl]methyl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215389
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111217533
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111175116
1-ethyl-2-[(2-ethylphenyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111636430
1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111013392
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216534
1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111231252

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111217062) is 1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(OC)c1OC)NCc1ccccc1OC.I.
What is the InChIKey of 1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is NQMBVSPSAZKEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4.HI/c1-6-22-21(23-13-15-9-7-8-10-17(15)25-2)24-14-16-11-12-18(26-3)20(28-5)19(16)27-4;/h7-12H,6,13-14H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 515.39 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111217062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).