1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-ethyl-2-phenylbutyl)-2-methylguanidine;hydroiodide

C19H31IN6 — CID 111694255

IUPAC1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-ethyl-2-phenylbutyl)-2-methylguanidine;hydroiodide
SMILESCCC(CC)(CN/C(=N/C)NCc1nnc(C)n1C)c1ccccc1.I
InChIInChI=1S/C19H30N6.HI/c1-6-19(7-2,16-11-9-8-10-12-16)14-22-18(20-4)21-13-17-24-23-15(3)25(17)5;/h8-12H,6-7,13-14H2,1-5H3,(H2,20,21,22);1H
InChIKeyAHFYWXOCTANDCI-UHFFFAOYSA-N
MW470.40 g/mol
LogP3.16
Rot. Bonds7

About 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-ethyl-2-phenylbutyl)-2-methylguanidine;hydroiodide

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-ethyl-2-phenylbutyl)-2-methylguanidine;hydroiodide (PubChem CID 111694255) has the molecular formula C19H31IN6 and a molecular weight of 470.40 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-ethyl-2-phenylbutyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-ethyl-2-phenylbutyl)-2-methylguanidine;hydroiodide
PubChem CID111694255
Molecular FormulaC19H31IN6
Molecular Weight470.40 g/mol
Exact Mass470.17
IUPAC Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-ethyl-2-phenylbutyl)-2-methylguanidine;hydroiodide
SMILESCCC(CC)(CN/C(=N/C)NCc1nnc(C)n1C)c1ccccc1.I
InChIInChI=1S/C19H30N6.HI/c1-6-19(7-2,16-11-9-8-10-12-16)14-22-18(20-4)21-13-17-24-23-15(3)25(17)5;/h8-12H,6-7,13-14H2,1-5H3,(H2,20,21,22);1H
InChIKeyAHFYWXOCTANDCI-UHFFFAOYSA-N
XLogP3.16
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135550
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111624921
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111694424
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111494061
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609935
1-(2-ethyl-2-phenylbutyl)-2,3-dimethylguanidine;hydroiodide
CID 111465793
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111198800
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111881308
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418144
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856386
1-[(4-chlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111131831
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111877148

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-ethyl-2-phenylbutyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-ethyl-2-phenylbutyl)-2-methylguanidine;hydroiodide (CID 111694255) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-ethyl-2-phenylbutyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-ethyl-2-phenylbutyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-ethyl-2-phenylbutyl)-2-methylguanidine;hydroiodide is CCC(CC)(CN/C(=N/C)NCc1nnc(C)n1C)c1ccccc1.I.
What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-ethyl-2-phenylbutyl)-2-methylguanidine;hydroiodide?
The InChIKey is AHFYWXOCTANDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6.HI/c1-6-19(7-2,16-11-9-8-10-12-16)14-22-18(20-4)21-13-17-24-23-15(3)25(17)5;/h8-12H,6-7,13-14H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-ethyl-2-phenylbutyl)-2-methylguanidine;hydroiodide?
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-ethyl-2-phenylbutyl)-2-methylguanidine;hydroiodide has a molecular weight of 470.40 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-ethyl-2-phenylbutyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111694255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).