1-ethyl-3-[(3-methoxyphenyl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide

C22H32IN3O2 — CID 111250322

IUPAC1-ethyl-3-[(3-methoxyphenyl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(COC(C)C)c1)NCc1cccc(OC)c1.I
InChIInChI=1S/C22H31N3O2.HI/c1-5-23-22(25-15-19-9-7-11-21(13-19)26-4)24-14-18-8-6-10-20(12-18)16-27-17(2)3;/h6-13,17H,5,14-16H2,1-4H3,(H2,23,24,25);1H
InChIKeyBYIIYPSXRGQFDR-UHFFFAOYSA-N
MW497.42 g/mol
LogP4.49
Rot. Bonds9

About 1-ethyl-3-[(3-methoxyphenyl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[(3-methoxyphenyl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111250322) has the molecular formula C22H32IN3O2 and a molecular weight of 497.42 g/mol. Its IUPAC name is 1-ethyl-3-[(3-methoxyphenyl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(3-methoxyphenyl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111250322
Molecular FormulaC22H32IN3O2
Molecular Weight497.42 g/mol
Exact Mass497.15
IUPAC Name1-ethyl-3-[(3-methoxyphenyl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(COC(C)C)c1)NCc1cccc(OC)c1.I
InChIInChI=1S/C22H31N3O2.HI/c1-5-23-22(25-15-19-9-7-11-21(13-19)26-4)24-14-18-8-6-10-20(12-18)16-27-17(2)3;/h6-13,17H,5,14-16H2,1-4H3,(H2,23,24,25);1H
InChIKeyBYIIYPSXRGQFDR-UHFFFAOYSA-N
XLogP4.49
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.42
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]guanidine
CID 111250251
1-ethyl-2,3-bis[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249108
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111251362
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(3-propan-2-yloxypropyl)guanidine
CID 111246563
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111243495
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-methylpropyl)guanidine
CID 111180513
1-ethyl-3-[(3-methoxy-4-methylphenyl)methyl]-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249385
1-[(4-cyanophenyl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249402
1-[[2-(ethoxymethyl)phenyl]methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111250615
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111183317
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-propylguanidine
CID 111225399
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine
CID 111774144

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(3-methoxyphenyl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(3-methoxyphenyl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111250322) is 1-ethyl-3-[(3-methoxyphenyl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(3-methoxyphenyl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(3-methoxyphenyl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(COC(C)C)c1)NCc1cccc(OC)c1.I.
What is the InChIKey of 1-ethyl-3-[(3-methoxyphenyl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is BYIIYPSXRGQFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2.HI/c1-5-23-22(25-15-19-9-7-11-21(13-19)26-4)24-14-18-8-6-10-20(12-18)16-27-17(2)3;/h6-13,17H,5,14-16H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[(3-methoxyphenyl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[(3-methoxyphenyl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 497.42 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(3-methoxyphenyl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111250322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).