1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide

C20H26IN5O — CID 111250424

IUPAC1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCc1nc2ccccc2n1C.I
InChIInChI=1S/C20H25N5O.HI/c1-4-21-20(22-13-15-8-7-9-16(12-15)26-3)23-14-19-24-17-10-5-6-11-18(17)25(19)2;/h5-12H,4,13-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyHLJFOOQWFOULES-UHFFFAOYSA-N
MW479.37 g/mol
LogP3.46
Rot. Bonds6

About 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide

1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111250424) has the molecular formula C20H26IN5O and a molecular weight of 479.37 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID111250424
Molecular FormulaC20H26IN5O
Molecular Weight479.37 g/mol
Exact Mass479.12
IUPAC Name1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCc1nc2ccccc2n1C.I
InChIInChI=1S/C20H25N5O.HI/c1-4-21-20(22-13-15-8-7-9-16(12-15)26-3)23-14-19-24-17-10-5-6-11-18(17)25(19)2;/h5-12H,4,13-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyHLJFOOQWFOULES-UHFFFAOYSA-N
XLogP3.46
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.37
LogP ≤ 53.46
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

1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
CID 111181296
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111876957
1-ethyl-2,3-bis[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249108
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707554
1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111346907
1-ethyl-3-[(3-methoxyphenyl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111250322
1-ethyl-3-(isoquinolin-1-ylmethyl)-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249233
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111250388
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111243495
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]guanidine
CID 111250251
1-[[2-(ethoxymethyl)phenyl]methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111250615
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-methylpropyl)guanidine
CID 111180513

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide (CID 111250424) is 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1)NCc1nc2ccccc2n1C.I.
What is the InChIKey of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is HLJFOOQWFOULES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O.HI/c1-4-21-20(22-13-15-8-7-9-16(12-15)26-3)23-14-19-24-17-10-5-6-11-18(17)25(19)2;/h5-12H,4,13-14H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide?
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 479.37 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111250424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).