1-[(2,4-dimethylphenyl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

C21H30IN3O — CID 111937556

IUPAC1-[(2,4-dimethylphenyl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCOCc1ccccc1CN/C(=N\C)NCc1ccc(C)cc1C.I
InChIInChI=1S/C21H29N3O.HI/c1-5-25-15-20-9-7-6-8-19(20)14-24-21(22-4)23-13-18-11-10-16(2)12-17(18)3;/h6-12H,5,13-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyDFEGSMHFUPQGIU-UHFFFAOYSA-N
MW467.40 g/mol
LogP4.32
Rot. Bonds7

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

1-[(2,4-dimethylphenyl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111937556) 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-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111937556
Molecular FormulaC21H30IN3O
Molecular Weight467.40 g/mol
Exact Mass467.14
IUPAC Name1-[(2,4-dimethylphenyl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCOCc1ccccc1CN/C(=N\C)NCc1ccc(C)cc1C.I
InChIInChI=1S/C21H29N3O.HI/c1-5-25-15-20-9-7-6-8-19(20)14-24-21(22-4)23-13-18-11-10-16(2)12-17(18)3;/h6-12H,5,13-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyDFEGSMHFUPQGIU-UHFFFAOYSA-N
XLogP4.32
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 54.32
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'}

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Related Compounds

1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111937740
1-[(2-chlorophenyl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111175620
1-butyl-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111152177
1-[[2-(ethoxymethyl)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111876309
1-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847922
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109429720
1-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111961029
1-[(2,4-dimethylphenyl)methyl]-3-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111938200
1-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950707
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344412
1-[3-[di(propan-2-yl)amino]propyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111691509
1-[2-(2,4-dimethylphenyl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216191

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 111937556) is 1-[(2,4-dimethylphenyl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is CCOCc1ccccc1CN/C(=N\C)NCc1ccc(C)cc1C.I.
What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is DFEGSMHFUPQGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O.HI/c1-5-25-15-20-9-7-6-8-19(20)14-24-21(22-4)23-13-18-11-10-16(2)12-17(18)3;/h6-12H,5,13-15H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[(2,4-dimethylphenyl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
1-[(2,4-dimethylphenyl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 467.40 g/mol, XLogP of 4.32, 7 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-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111937556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).