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

C17H26IN5 — CID 111286944

IUPAC3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnn1C)N(C)Cc1ccccc1C.I
InChIInChI=1S/C17H25N5.HI/c1-5-18-17(19-12-16-10-11-20-22(16)4)21(3)13-15-9-7-6-8-14(15)2;/h6-11H,5,12-13H2,1-4H3,(H,18,19);1H
InChIKeyHKKWRCFMJPMUNH-UHFFFAOYSA-N
MW427.33 g/mol
LogP2.94
Rot. Bonds5

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

3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111286944) has the molecular formula C17H26IN5 and a molecular weight of 427.33 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111286944
Molecular FormulaC17H26IN5
Molecular Weight427.33 g/mol
Exact Mass427.12
IUPAC Name3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnn1C)N(C)Cc1ccccc1C.I
InChIInChI=1S/C17H25N5.HI/c1-5-18-17(19-12-16-10-11-20-22(16)4)21(3)13-15-9-7-6-8-14(15)2;/h6-11H,5,12-13H2,1-4H3,(H,18,19);1H
InChIKeyHKKWRCFMJPMUNH-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
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'}

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Related Compounds

3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111286945
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111286943
3-ethyl-1-methyl-2-[(2-methylpyrazol-3-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421958
3-ethyl-1-methyl-2-[(2-methylpyrazol-3-yl)methyl]-1-(2-phenoxyethyl)guanidine
CID 111273605
3-ethyl-1-methyl-2-[(2-methylpyrazol-3-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299837
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111288086
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111514338
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-(2-pyridin-2-ylethyl)guanidine
CID 111286549
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111287180
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111287002
3-ethyl-2-(3-methoxypropyl)-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111287588
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111286596

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 111286944) is 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnn1C)N(C)Cc1ccccc1C.I.
What is the InChIKey of 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is HKKWRCFMJPMUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5.HI/c1-5-18-17(19-12-16-10-11-20-22(16)4)21(3)13-15-9-7-6-8-14(15)2;/h6-11H,5,12-13H2,1-4H3,(H,18,19);1H.
What are the key properties of 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 427.33 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111286944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).