2-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide

C17H26IN3 — CID 111025065

IUPAC2-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCC2=CCCCC2)cc1C.I
InChIInChI=1S/C17H25N3.HI/c1-13-8-9-16(12-14(13)2)20-17(18)19-11-10-15-6-4-3-5-7-15;/h6,8-9,12H,3-5,7,10-11H2,1-2H3,(H3,18,19,20);1H
InChIKeyCGOPXSIJBACERS-UHFFFAOYSA-N
MW399.32 g/mol
LogP4.54
Rot. Bonds4

About 2-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide

2-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide (PubChem CID 111025065) has the molecular formula C17H26IN3 and a molecular weight of 399.32 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
PubChem CID111025065
Molecular FormulaC17H26IN3
Molecular Weight399.32 g/mol
Exact Mass399.12
IUPAC Name2-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCC2=CCCCC2)cc1C.I
InChIInChI=1S/C17H25N3.HI/c1-13-8-9-16(12-14(13)2)20-17(18)19-11-10-15-6-4-3-5-7-15;/h6,8-9,12H,3-5,7,10-11H2,1-2H3,(H3,18,19,20);1H
InChIKeyCGOPXSIJBACERS-UHFFFAOYSA-N
XLogP4.54
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[2-[[amino-(3,4-dimethylanilino)methylidene]amino]ethyl]phenyl]acetamide
CID 111086215
2-(2-cyclopropylethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111814605
2-[2-(2,4-difluorophenyl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111801585
1-(3,4-dimethylphenyl)-2-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111046592
1-(3,4-dimethylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 111042515
1-(3,4-dimethylphenyl)-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111817236
2-(5-cyclohexyloxypentyl)-1-(3,4-dimethylphenyl)guanidine
CID 111808468
1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111025971
2-(2,2-difluoroethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111757705
1-(3,4-dimethylphenyl)-2-[(1-methylcyclobutyl)methyl]guanidine
CID 111824757
3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(3,4-dimethylphenyl)pyridine-3,5-dicarboxamide
CID 109103349
2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111096797

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide (CID 111025065) is 2-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide is Cc1ccc(N/C(N)=N/CCC2=CCCCC2)cc1C.I.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide?
The InChIKey is CGOPXSIJBACERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3.HI/c1-13-8-9-16(12-14(13)2)20-17(18)19-11-10-15-6-4-3-5-7-15;/h6,8-9,12H,3-5,7,10-11H2,1-2H3,(H3,18,19,20);1H.
What are the key properties of 2-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide?
2-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide has a molecular weight of 399.32 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111025065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).