2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide

C18H28IN5 — CID 109394458

IUPAC2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
SMILESCCc1nn(C)c(CC)c1C/N=C(\N)Nc1cc(C)cc(C)c1.I
InChIInChI=1S/C18H27N5.HI/c1-6-16-15(17(7-2)23(5)22-16)11-20-18(19)21-14-9-12(3)8-13(4)10-14;/h8-10H,6-7,11H2,1-5H3,(H3,19,20,21);1H
InChIKeyNKHXIEVCHWSNQG-UHFFFAOYSA-N
MW441.36 g/mol
LogP3.71
Rot. Bonds5

About 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide

2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide (PubChem CID 109394458) has the molecular formula C18H28IN5 and a molecular weight of 441.36 g/mol. Its IUPAC name is 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
PubChem CID109394458
Molecular FormulaC18H28IN5
Molecular Weight441.36 g/mol
Exact Mass441.14
IUPAC Name2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
SMILESCCc1nn(C)c(CC)c1C/N=C(\N)Nc1cc(C)cc(C)c1.I
InChIInChI=1S/C18H27N5.HI/c1-6-16-15(17(7-2)23(5)22-16)11-20-18(19)21-14-9-12(3)8-13(4)10-14;/h8-10H,6-7,11H2,1-5H3,(H3,19,20,21);1H
InChIKeyNKHXIEVCHWSNQG-UHFFFAOYSA-N
XLogP3.71
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 53.71
H-Bond Donors ≤ 52
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

2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-propylguanidine;hydroiodide
CID 109394496
1-(3,5-dimethylphenyl)-2-[(1-methylimidazol-2-yl)methyl]guanidine;hydroiodide
CID 119121548
2-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 119147413
1-(3,5-dimethylphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide
CID 111859728
1-(3,5-dimethylphenyl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 110028989
2-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine
CID 119147414
2-[(4-chlorophenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111022755
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111048921
1-(3,5-dimethylphenyl)-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111042013
1-(3,5-dimethylphenyl)-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide
CID 111087689
1-(3,5-dimethylphenyl)-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111090472
4-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111048475

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide (CID 109394458) is 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide is CCc1nn(C)c(CC)c1C/N=C(\N)Nc1cc(C)cc(C)c1.I.
What is the InChIKey of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The InChIKey is NKHXIEVCHWSNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5.HI/c1-6-16-15(17(7-2)23(5)22-16)11-20-18(19)21-14-9-12(3)8-13(4)10-14;/h8-10H,6-7,11H2,1-5H3,(H3,19,20,21);1H.
What are the key properties of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide has a molecular weight of 441.36 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 109394458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).