3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide

C20H32IN5O2 — CID 111273730

IUPAC3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1c(C)nn(CCOC)c1C)N(C)CCOc1ccccc1.I
InChIInChI=1S/C20H31N5O2.HI/c1-16-19(17(2)25(23-16)12-13-26-5)15-22-20(21-3)24(4)11-14-27-18-9-7-6-8-10-18;/h6-10H,11-15H2,1-5H3,(H,21,22);1H
InChIKeyAVKWNYZONSHBHQ-UHFFFAOYSA-N
MW501.41 g/mol
LogP2.85
Rot. Bonds9

About 3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide

3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111273730) has the molecular formula C20H32IN5O2 and a molecular weight of 501.41 g/mol. Its IUPAC name is 3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
PubChem CID111273730
Molecular FormulaC20H32IN5O2
Molecular Weight501.41 g/mol
Exact Mass501.16
IUPAC Name3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1c(C)nn(CCOC)c1C)N(C)CCOc1ccccc1.I
InChIInChI=1S/C20H31N5O2.HI/c1-16-19(17(2)25(23-16)12-13-26-5)15-22-20(21-3)24(4)11-14-27-18-9-7-6-8-10-18;/h6-10H,11-15H2,1-5H3,(H,21,22);1H
InChIKeyAVKWNYZONSHBHQ-UHFFFAOYSA-N
XLogP2.85
TPSA63.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)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-[2-(4-chlorophenoxy)ethyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2-dimethylguanidine
CID 111308330
3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111272061
N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110960900
3-[[3-(2-methoxyethoxy)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273332
1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111410783
1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274208
3-[(4-methoxyphenyl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273776
N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263563
3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine
CID 111273297
3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498629
3-[(3-methoxyphenyl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273598
1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111676827

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
The IUPAC name of 3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide (CID 111273730) is 3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide is C/N=C(\NCc1c(C)nn(CCOC)c1C)N(C)CCOc1ccccc1.I.
What is the InChIKey of 3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
The InChIKey is AVKWNYZONSHBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2.HI/c1-16-19(17(2)25(23-16)12-13-26-5)15-22-20(21-3)24(4)11-14-27-18-9-7-6-8-10-18;/h6-10H,11-15H2,1-5H3,(H,21,22);1H.
What are the key properties of 3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 501.41 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111273730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).