1-[(2,4-dimethylphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide

C21H30IN3O — CID 111937712

IUPAC1-[(2,4-dimethylphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(C)cc1C)NCC(C)c1ccccc1OC.I
InChIInChI=1S/C21H29N3O.HI/c1-15-10-11-18(16(2)12-15)14-24-21(22-4)23-13-17(3)19-8-6-7-9-20(19)25-5;/h6-12,17H,13-14H2,1-5H3,(H2,22,23,24);1H
InChIKeyVPDOOKJNGXROIP-UHFFFAOYSA-N
MW467.40 g/mol
LogP4.40
Rot. Bonds6

About 1-[(2,4-dimethylphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide

1-[(2,4-dimethylphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111937712) has the molecular formula C21H30IN3O and a molecular weight of 467.40 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
PubChem CID111937712
Molecular FormulaC21H30IN3O
Molecular Weight467.40 g/mol
Exact Mass467.14
IUPAC Name1-[(2,4-dimethylphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(C)cc1C)NCC(C)c1ccccc1OC.I
InChIInChI=1S/C21H29N3O.HI/c1-15-10-11-18(16(2)12-15)14-24-21(22-4)23-13-17(3)19-8-6-7-9-20(19)25-5;/h6-12,17H,13-14H2,1-5H3,(H2,22,23,24);1H
InChIKeyVPDOOKJNGXROIP-UHFFFAOYSA-N
XLogP4.40
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 54.40
H-Bond Donors ≤ 52
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 1-[(2,4-dimethylphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;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-[(2,5-difluorophenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine
CID 111901791
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179155
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342342
1-[2-(2,4-dimethylphenyl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216191
1-[(3-fluorophenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111876220
1-[(2,4-dimethylphenyl)methyl]-3-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111938200
1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111937740
1-[(2,4-dimethylphenyl)methyl]-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine
CID 111938413
1-[(2,4-dimethylphenyl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111937556
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111503100
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703054
1-butan-2-yl-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine
CID 110945322

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide (CID 111937712) is 1-[(2,4-dimethylphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccc(C)cc1C)NCC(C)c1ccccc1OC.I.
What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is VPDOOKJNGXROIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O.HI/c1-15-10-11-18(16(2)12-15)14-24-21(22-4)23-13-17(3)19-8-6-7-9-20(19)25-5;/h6-12,17H,13-14H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 1-[(2,4-dimethylphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide?
1-[(2,4-dimethylphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 467.40 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111937712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).