1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide

C19H37IN6O — CID 111710536

IUPAC1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide
SMILESCOC(CN/C(=N\Cc1nnc(C)n1C)NC1CCCCC1)C(C)(C)C.I
InChIInChI=1S/C19H36N6O.HI/c1-14-23-24-17(25(14)5)13-21-18(22-15-10-8-7-9-11-15)20-12-16(26-6)19(2,3)4;/h15-16H,7-13H2,1-6H3,(H2,20,21,22);1H
InChIKeyGRXZCKXPSWWEQM-UHFFFAOYSA-N
MW492.45 g/mol
LogP3.17
Rot. Bonds6

About 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide

1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide (PubChem CID 111710536) has the molecular formula C19H37IN6O and a molecular weight of 492.45 g/mol. Its IUPAC name is 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide
PubChem CID111710536
Molecular FormulaC19H37IN6O
Molecular Weight492.45 g/mol
Exact Mass492.21
IUPAC Name1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide
SMILESCOC(CN/C(=N\Cc1nnc(C)n1C)NC1CCCCC1)C(C)(C)C.I
InChIInChI=1S/C19H36N6O.HI/c1-14-23-24-17(25(14)5)13-21-18(22-15-10-8-7-9-11-15)20-12-16(26-6)19(2,3)4;/h15-16H,7-13H2,1-6H3,(H2,20,21,22);1H
InChIKeyGRXZCKXPSWWEQM-UHFFFAOYSA-N
XLogP3.17
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 53.17
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111495747
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine
CID 111491774
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2,2-diphenylethyl)guanidine
CID 111357370
1-cyclohexyl-3-(4-cyclopentylbutyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111608848
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-ethoxyethyl)guanidine
CID 111885205
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine
CID 110990909
1-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 119129801
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111702076
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199915
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295864
1-cyclohexyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111214927
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111657900

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide (CID 111710536) is 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide is COC(CN/C(=N\Cc1nnc(C)n1C)NC1CCCCC1)C(C)(C)C.I.
What is the InChIKey of 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide?
The InChIKey is GRXZCKXPSWWEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N6O.HI/c1-14-23-24-17(25(14)5)13-21-18(22-15-10-8-7-9-11-15)20-12-16(26-6)19(2,3)4;/h15-16H,7-13H2,1-6H3,(H2,20,21,22);1H.
What are the key properties of 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide?
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide has a molecular weight of 492.45 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111710536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).