1-[(2,4-dimethoxyphenyl)methyl]-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide

C21H30IN3O3 — CID 111878964

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC)c1)NCc1ccc(OC)cc1OC.I
InChIInChI=1S/C21H29N3O3.HI/c1-5-22-21(23-14-16-8-7-9-19(12-16)27-6-2)24-15-17-10-11-18(25-3)13-20(17)26-4;/h7-13H,5-6,14-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyIMYPDIPACOBIGY-UHFFFAOYSA-N
MW499.39 g/mol
LogP3.98
Rot. Bonds9

About 1-[(2,4-dimethoxyphenyl)methyl]-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide

1-[(2,4-dimethoxyphenyl)methyl]-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111878964) has the molecular formula C21H30IN3O3 and a molecular weight of 499.39 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID111878964
Molecular FormulaC21H30IN3O3
Molecular Weight499.39 g/mol
Exact Mass499.13
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC)c1)NCc1ccc(OC)cc1OC.I
InChIInChI=1S/C21H29N3O3.HI/c1-5-22-21(23-14-16-8-7-9-19(12-16)27-6-2)24-15-17-10-11-18(25-3)13-20(17)26-4;/h7-13H,5-6,14-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyIMYPDIPACOBIGY-UHFFFAOYSA-N
XLogP3.98
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 53.98
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

2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111878340
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111183317
1-ethyl-2,3-bis[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249108
2-[(3-ethoxyphenyl)methyl]-1,3-diethylguanidine
CID 110925664
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111987144
1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249341
1-ethyl-3-[(2-hydroxy-5-methoxyphenyl)methyl]-2-[(3-methoxyphenyl)methyl]guanidine
CID 111794617
1-[[2-(ethoxymethyl)phenyl]methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111250615
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111879745
N-tert-butyl-3-[[[[(2,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111880171
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111170817
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
CID 111879975

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide (CID 111878964) is 1-[(2,4-dimethoxyphenyl)methyl]-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1cccc(OCC)c1)NCc1ccc(OC)cc1OC.I.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is IMYPDIPACOBIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3.HI/c1-5-22-21(23-14-16-8-7-9-19(12-16)27-6-2)24-15-17-10-11-18(25-3)13-20(17)26-4;/h7-13H,5-6,14-15H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
1-[(2,4-dimethoxyphenyl)methyl]-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 499.39 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111878964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).