3-[(3-cyanophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide

C21H27IN4O2 — CID 111240938

IUPAC3-[(3-cyanophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(C#N)c1)N(C)CCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C21H26N4O2.HI/c1-23-21(24-15-18-7-5-6-17(12-18)14-22)25(2)11-10-16-8-9-19(26-3)20(13-16)27-4;/h5-9,12-13H,10-11,15H2,1-4H3,(H,23,24);1H
InChIKeyNJCKBNPSXMJKSU-UHFFFAOYSA-N
MW494.38 g/mol
LogP3.44
Rot. Bonds7

About 3-[(3-cyanophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide

3-[(3-cyanophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111240938) has the molecular formula C21H27IN4O2 and a molecular weight of 494.38 g/mol. Its IUPAC name is 3-[(3-cyanophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[(3-cyanophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111240938
Molecular FormulaC21H27IN4O2
Molecular Weight494.38 g/mol
Exact Mass494.12
IUPAC Name3-[(3-cyanophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(C#N)c1)N(C)CCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C21H26N4O2.HI/c1-23-21(24-15-18-7-5-6-17(12-18)14-22)25(2)11-10-16-8-9-19(26-3)20(13-16)27-4;/h5-9,12-13H,10-11,15H2,1-4H3,(H,23,24);1H
InChIKeyNJCKBNPSXMJKSU-UHFFFAOYSA-N
XLogP3.44
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.38
LogP ≤ 53.44
H-Bond Donors ≤ 51
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

N-[3-[[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111241890
N-[3-[[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide
CID 111241891
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111241855
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethylguanidine
CID 111241709
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-propylguanidine;hydroiodide
CID 111241340
4-[[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111240934
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111241831
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111241113
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111241350
3-[(5-bromothiophen-2-yl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine
CID 111241217
1-[(3-cyanophenyl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111589428
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-pentylguanidine
CID 111241177

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyanophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-[(3-cyanophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide (CID 111240938) is 3-[(3-cyanophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-[(3-cyanophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-[(3-cyanophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(\NCc1cccc(C#N)c1)N(C)CCc1ccc(OC)c(OC)c1.I.
What is the InChIKey of 3-[(3-cyanophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is NJCKBNPSXMJKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2.HI/c1-23-21(24-15-18-7-5-6-17(12-18)14-22)25(2)11-10-16-8-9-19(26-3)20(13-16)27-4;/h5-9,12-13H,10-11,15H2,1-4H3,(H,23,24);1H.
What are the key properties of 3-[(3-cyanophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide?
3-[(3-cyanophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 494.38 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyanophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111240938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).