3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C21H27ClIN3O — CID 109383169

IUPAC3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1-c1ccc(Cl)cc1)N(C)CC1CCOC1.I
InChIInChI=1S/C21H26ClN3O.HI/c1-23-21(25(2)14-16-11-12-26-15-16)24-13-18-5-3-4-6-20(18)17-7-9-19(22)10-8-17;/h3-10,16H,11-15H2,1-2H3,(H,23,24);1H
InChIKeyWUKGATSTBUPOGQ-UHFFFAOYSA-N
MW499.82 g/mol
LogP4.67
Rot. Bonds5

About 3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109383169) has the molecular formula C21H27ClIN3O and a molecular weight of 499.82 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109383169
Molecular FormulaC21H27ClIN3O
Molecular Weight499.82 g/mol
Exact Mass499.09
IUPAC Name3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1-c1ccc(Cl)cc1)N(C)CC1CCOC1.I
InChIInChI=1S/C21H26ClN3O.HI/c1-23-21(25(2)14-16-11-12-26-15-16)24-13-18-5-3-4-6-20(18)17-7-9-19(22)10-8-17;/h3-10,16H,11-15H2,1-2H3,(H,23,24);1H
InChIKeyWUKGATSTBUPOGQ-UHFFFAOYSA-N
XLogP4.67
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.82
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)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

3-[(2-fluorophenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383944
3-[[2-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383861
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109381635
3-[(2,3-dimethoxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383088
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 109385253
3-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381697
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 109385275
2-chloro-N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109383097
3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383249
3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381413
3-[(2-hydroxy-5-methoxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383777
3-[2-(2-chlorophenoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382189

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109383169) is 3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCc1ccccc1-c1ccc(Cl)cc1)N(C)CC1CCOC1.I.
What is the InChIKey of 3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is WUKGATSTBUPOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O.HI/c1-23-21(25(2)14-16-11-12-26-15-16)24-13-18-5-3-4-6-20(18)17-7-9-19(22)10-8-17;/h3-10,16H,11-15H2,1-2H3,(H,23,24);1H.
What are the key properties of 3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 499.82 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109383169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).