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

C20H25IN4O — CID 111281310

IUPAC2-[(4-cyanophenyl)methyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)N(C)Cc1ccccc1OC.I
InChIInChI=1S/C20H24N4O.HI/c1-4-22-20(23-14-17-11-9-16(13-21)10-12-17)24(2)15-18-7-5-6-8-19(18)25-3;/h5-12H,4,14-15H2,1-3H3,(H,22,23);1H
InChIKeyZHFNNVUIUWDIQH-UHFFFAOYSA-N
MW464.35 g/mol
LogP3.78
Rot. Bonds6

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

2-[(4-cyanophenyl)methyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide (PubChem CID 111281310) has the molecular formula C20H25IN4O and a molecular weight of 464.35 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
PubChem CID111281310
Molecular FormulaC20H25IN4O
Molecular Weight464.35 g/mol
Exact Mass464.11
IUPAC Name2-[(4-cyanophenyl)methyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)N(C)Cc1ccccc1OC.I
InChIInChI=1S/C20H24N4O.HI/c1-4-22-20(23-14-17-11-9-16(13-21)10-12-17)24(2)15-18-7-5-6-8-19(18)25-3;/h5-12H,4,14-15H2,1-3H3,(H,22,23);1H
InChIKeyZHFNNVUIUWDIQH-UHFFFAOYSA-N
XLogP3.78
TPSA60.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.35
LogP ≤ 53.78
H-Bond Donors ≤ 51
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

N-ethyl-4-[[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]benzamide
CID 111282431
3-ethyl-1-[(2-methoxyphenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]-1-methylguanidine;hydroiodide
CID 111281516
3-ethyl-1-[(2-methoxyphenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]-1-methylguanidine
CID 111281517
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-propylguanidine;hydroiodide
CID 111282326
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111281200
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111282008
2-[(3-cyanophenyl)methyl]-3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylguanidine
CID 111366983
3-[[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111281177
3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111281622
1-butyl-2-[(4-cyanophenyl)methyl]-3-ethyl-1-methylguanidine
CID 111159501
3-ethyl-2-[(2-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111215798
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-(2-methylsulfanylethyl)guanidine
CID 111282721

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 2-[(4-cyanophenyl)methyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide (CID 111281310) is 2-[(4-cyanophenyl)methyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 2-[(4-cyanophenyl)methyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 2-[(4-cyanophenyl)methyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(C#N)cc1)N(C)Cc1ccccc1OC.I.
What is the InChIKey of 2-[(4-cyanophenyl)methyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
The InChIKey is ZHFNNVUIUWDIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O.HI/c1-4-22-20(23-14-17-11-9-16(13-21)10-12-17)24(2)15-18-7-5-6-8-19(18)25-3;/h5-12H,4,14-15H2,1-3H3,(H,22,23);1H.
What are the key properties of 2-[(4-cyanophenyl)methyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
2-[(4-cyanophenyl)methyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide has a molecular weight of 464.35 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111281310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).