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

C18H30IN7 — CID 111707050

IUPAC1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncnn1C)NCC(c1ccc(C)cc1)N(C)C.I
InChIInChI=1S/C18H29N7.HI/c1-6-19-18(21-12-17-22-13-23-25(17)5)20-11-16(24(3)4)15-9-7-14(2)8-10-15;/h7-10,13,16H,6,11-12H2,1-5H3,(H2,19,20,21);1H
InChIKeyVQHHFLOVDQJBFI-UHFFFAOYSA-N
MW471.39 g/mol
LogP2.10
Rot. Bonds7

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

1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111707050) has the molecular formula C18H30IN7 and a molecular weight of 471.39 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111707050
Molecular FormulaC18H30IN7
Molecular Weight471.39 g/mol
Exact Mass471.16
IUPAC Name1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncnn1C)NCC(c1ccc(C)cc1)N(C)C.I
InChIInChI=1S/C18H29N7.HI/c1-6-19-18(21-12-17-22-13-23-25(17)5)20-11-16(24(3)4)15-9-7-14(2)8-10-15;/h7-10,13,16H,6,11-12H2,1-5H3,(H2,19,20,21);1H
InChIKeyVQHHFLOVDQJBFI-UHFFFAOYSA-N
XLogP2.10
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 52.10
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-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111988802
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111988803
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705274
1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707856
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111594275
1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706908
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952260
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705260
1-(2,3-diphenylpropyl)-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 109389548
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955531
1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376005
3-ethyl-1,1-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705638

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111707050) is 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncnn1C)NCC(c1ccc(C)cc1)N(C)C.I.
What is the InChIKey of 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is VQHHFLOVDQJBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7.HI/c1-6-19-18(21-12-17-22-13-23-25(17)5)20-11-16(24(3)4)15-9-7-14(2)8-10-15;/h7-10,13,16H,6,11-12H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 471.39 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111707050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).