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

C22H29IN4O2 — CID 111297512

IUPAC1-[(3-cyanophenyl)methyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCOc1ccc(C(C)N/C(=N/C)NCc2cccc(C#N)c2)cc1OCC.I
InChIInChI=1S/C22H28N4O2.HI/c1-5-27-20-11-10-19(13-21(20)28-6-2)16(3)26-22(24-4)25-15-18-9-7-8-17(12-18)14-23;/h7-13,16H,5-6,15H2,1-4H3,(H2,24,25,26);1H
InChIKeyNQFNSJBOXJFZGH-UHFFFAOYSA-N
MW508.40 g/mol
LogP4.40
Rot. Bonds8

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

1-[(3-cyanophenyl)methyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111297512) has the molecular formula C22H29IN4O2 and a molecular weight of 508.40 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111297512
Molecular FormulaC22H29IN4O2
Molecular Weight508.40 g/mol
Exact Mass508.13
IUPAC Name1-[(3-cyanophenyl)methyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCOc1ccc(C(C)N/C(=N/C)NCc2cccc(C#N)c2)cc1OCC.I
InChIInChI=1S/C22H28N4O2.HI/c1-5-27-20-11-10-19(13-21(20)28-6-2)16(3)26-22(24-4)25-15-18-9-7-8-17(12-18)14-23;/h7-13,16H,5-6,15H2,1-4H3,(H2,24,25,26);1H
InChIKeyNQFNSJBOXJFZGH-UHFFFAOYSA-N
XLogP4.40
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.40
LogP ≤ 54.40
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

3-[[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111298202
1-[(3-cyanophenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110947962
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111297842
1-[(3-cyanophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000524
1-[1-(3,4-diethoxyphenyl)ethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111298190
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111297987
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111297890
1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine
CID 111298247
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111298070
1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111203124
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111297759
1-[(3-cyanophenyl)methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine
CID 111574717

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111297512) is 1-[(3-cyanophenyl)methyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is CCOc1ccc(C(C)N/C(=N/C)NCc2cccc(C#N)c2)cc1OCC.I.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is NQFNSJBOXJFZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2.HI/c1-5-27-20-11-10-19(13-21(20)28-6-2)16(3)26-22(24-4)25-15-18-9-7-8-17(12-18)14-23;/h7-13,16H,5-6,15H2,1-4H3,(H2,24,25,26);1H.
What are the key properties of 1-[(3-cyanophenyl)methyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[(3-cyanophenyl)methyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 508.40 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111297512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).