1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide

C17H26IN5 — CID 111289904

IUPAC1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1cnn(C)c1)N(C)Cc1ccc(C)cc1.I
InChIInChI=1S/C17H25N5.HI/c1-14-5-7-15(8-6-14)12-21(3)17(18-2)19-10-9-16-11-20-22(4)13-16;/h5-8,11,13H,9-10,12H2,1-4H3,(H,18,19);1H
InChIKeyUQZLCZWSNLYOMZ-UHFFFAOYSA-N
MW427.33 g/mol
LogP2.60
Rot. Bonds5

About 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide

1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111289904) has the molecular formula C17H26IN5 and a molecular weight of 427.33 g/mol. Its IUPAC name is 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111289904
Molecular FormulaC17H26IN5
Molecular Weight427.33 g/mol
Exact Mass427.12
IUPAC Name1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1cnn(C)c1)N(C)Cc1ccc(C)cc1.I
InChIInChI=1S/C17H25N5.HI/c1-14-5-7-15(8-6-14)12-21(3)17(18-2)19-10-9-16-11-20-22(4)13-16;/h5-8,11,13H,9-10,12H2,1-4H3,(H,18,19);1H
InChIKeyUQZLCZWSNLYOMZ-UHFFFAOYSA-N
XLogP2.60
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-dimethyl-1-[(4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]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-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111293399
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111286428
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111289906
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111283320
1,2-dimethyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]-1-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111984823
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111307712
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111272644
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111288548
1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 109391048
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111289898
3-[2-(2-butoxyethoxy)ethyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111499666
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111289268

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 111289904) is 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCc1cnn(C)c1)N(C)Cc1ccc(C)cc1.I.
What is the InChIKey of 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is UQZLCZWSNLYOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5.HI/c1-14-5-7-15(8-6-14)12-21(3)17(18-2)19-10-9-16-11-20-22(4)13-16;/h5-8,11,13H,9-10,12H2,1-4H3,(H,18,19);1H.
What are the key properties of 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 427.33 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111289904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).