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

C19H23IN4O — CID 111249402

IUPAC1-[(4-cyanophenyl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCc1ccc(C#N)cc1.I
InChIInChI=1S/C19H22N4O.HI/c1-3-21-19(22-13-16-9-7-15(12-20)8-10-16)23-14-17-5-4-6-18(11-17)24-2;/h4-11H,3,13-14H2,1-2H3,(H2,21,22,23);1H
InChIKeyZVDPRJJGMUZLQM-UHFFFAOYSA-N
MW450.32 g/mol
LogP3.44
Rot. Bonds6

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

1-[(4-cyanophenyl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111249402) has the molecular formula C19H23IN4O and a molecular weight of 450.32 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111249402
Molecular FormulaC19H23IN4O
Molecular Weight450.32 g/mol
Exact Mass450.09
IUPAC Name1-[(4-cyanophenyl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCc1ccc(C#N)cc1.I
InChIInChI=1S/C19H22N4O.HI/c1-3-21-19(22-13-16-9-7-15(12-20)8-10-16)23-14-17-5-4-6-18(11-17)24-2;/h4-11H,3,13-14H2,1-2H3,(H2,21,22,23);1H
InChIKeyZVDPRJJGMUZLQM-UHFFFAOYSA-N
XLogP3.44
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.32
LogP ≤ 53.44
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-bis[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249108
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111243495
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111183317
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]guanidine
CID 111250251
1-ethyl-3-[(3-methoxy-4-methylphenyl)methyl]-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249385
1-ethyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249936
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111250133
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-propylguanidine
CID 111225399
1-ethyl-3-[(3-methoxyphenyl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111250322
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111251362
2-[(3-cyanophenyl)methyl]-1,3-diethylguanidine
CID 110915223
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111183669

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111249402) is 1-[(4-cyanophenyl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1)NCc1ccc(C#N)cc1.I.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is ZVDPRJJGMUZLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O.HI/c1-3-21-19(22-13-16-9-7-15(12-20)8-10-16)23-14-17-5-4-6-18(11-17)24-2;/h4-11H,3,13-14H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[(4-cyanophenyl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
1-[(4-cyanophenyl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 450.32 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111249402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).