1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide

C19H24IN3 — CID 111360694

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1C)NCC1Cc2ccccc21.I
InChIInChI=1S/C19H23N3.HI/c1-14-7-3-4-9-16(14)12-21-19(20-2)22-13-17-11-15-8-5-6-10-18(15)17;/h3-10,17H,11-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyUYFMEOUYIPEYSX-UHFFFAOYSA-N
MW421.33 g/mol
LogP3.62
Rot. Bonds4

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111360694) has the molecular formula C19H24IN3 and a molecular weight of 421.33 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111360694
Molecular FormulaC19H24IN3
Molecular Weight421.33 g/mol
Exact Mass421.10
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1C)NCC1Cc2ccccc21.I
InChIInChI=1S/C19H23N3.HI/c1-14-7-3-4-9-16(14)12-21-19(20-2)22-13-17-11-15-8-5-6-10-18(15)17;/h3-10,17H,11-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyUYFMEOUYIPEYSX-UHFFFAOYSA-N
XLogP3.62
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.33
LogP ≤ 53.62
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'}

Analyze 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[(2-methylphenyl)methyl]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

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897580
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109429561
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942523
2-methyl-1-[(2-methylphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111558570
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373622
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(2-ethoxyethyl)-2-methylguanidine
CID 111894569
1-ethyl-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 66863219
2-methyl-1-[(2-methylphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111225502
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-ethoxybutyl)-2-methylguanidine
CID 111945681
1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111831222
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359573
2-methyl-1-[(2-methylphenyl)methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111360161

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide (CID 111360694) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccccc1C)NCC1Cc2ccccc21.I.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is UYFMEOUYIPEYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3.HI/c1-14-7-3-4-9-16(14)12-21-19(20-2)22-13-17-11-15-8-5-6-10-18(15)17;/h3-10,17H,11-13H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 421.33 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111360694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).