1-(2-methoxy-2-methylpropyl)-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide

C17H27IN6O2 — CID 111606016

IUPAC1-(2-methoxy-2-methylpropyl)-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1nc(-c2ccc(OC)cc2)n[nH]1)NCC(C)(C)OC.I
InChIInChI=1S/C17H26N6O2.HI/c1-17(2,25-5)11-20-16(18-3)19-10-14-21-15(23-22-14)12-6-8-13(24-4)9-7-12;/h6-9H,10-11H2,1-5H3,(H2,18,19,20)(H,21,22,23);1H
InChIKeyBFDUYHBFIKDTQV-UHFFFAOYSA-N
MW474.35 g/mol
LogP2.19
Rot. Bonds7

About 1-(2-methoxy-2-methylpropyl)-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide

1-(2-methoxy-2-methylpropyl)-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111606016) has the molecular formula C17H27IN6O2 and a molecular weight of 474.35 g/mol. Its IUPAC name is 1-(2-methoxy-2-methylpropyl)-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-methoxy-2-methylpropyl)-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111606016
Molecular FormulaC17H27IN6O2
Molecular Weight474.35 g/mol
Exact Mass474.12
IUPAC Name1-(2-methoxy-2-methylpropyl)-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1nc(-c2ccc(OC)cc2)n[nH]1)NCC(C)(C)OC.I
InChIInChI=1S/C17H26N6O2.HI/c1-17(2,25-5)11-20-16(18-3)19-10-14-21-15(23-22-14)12-6-8-13(24-4)9-7-12;/h6-9H,10-11H2,1-5H3,(H2,18,19,20)(H,21,22,23);1H
InChIKeyBFDUYHBFIKDTQV-UHFFFAOYSA-N
XLogP2.19
TPSA96.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.35
LogP ≤ 52.19
H-Bond Donors ≤ 53
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-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948224
1-(2-ethoxyethyl)-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
CID 111895465
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360522
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259932
1-butan-2-yl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 110945727
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006368
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 111580157
1-[(2,5-difluorophenyl)methyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 111902372
1-butan-2-yl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
CID 110945728
1-[3-(4-methoxyphenyl)butyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
CID 111640780
1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256942
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 111215008

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-2-methylpropyl)-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2-methoxy-2-methylpropyl)-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide (CID 111606016) is 1-(2-methoxy-2-methylpropyl)-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-methoxy-2-methylpropyl)-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2-methoxy-2-methylpropyl)-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1nc(-c2ccc(OC)cc2)n[nH]1)NCC(C)(C)OC.I.
What is the InChIKey of 1-(2-methoxy-2-methylpropyl)-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is BFDUYHBFIKDTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O2.HI/c1-17(2,25-5)11-20-16(18-3)19-10-14-21-15(23-22-14)12-6-8-13(24-4)9-7-12;/h6-9H,10-11H2,1-5H3,(H2,18,19,20)(H,21,22,23);1H.
What are the key properties of 1-(2-methoxy-2-methylpropyl)-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide?
1-(2-methoxy-2-methylpropyl)-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 474.35 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-2-methylpropyl)-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111606016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).