2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine

C21H26N6O — CID 111686554

IUPAC2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(-n2cncn2)cc1)NCC(C)Oc1ccccc1C
InChIInChI=1S/C21H26N6O/c1-16-6-4-5-7-20(16)28-17(2)12-24-21(22-3)25-13-18-8-10-19(11-9-18)27-15-23-14-26-27/h4-11,14-15,17H,12-13H2,1-3H3,(H2,22,24,25)
InChIKeyHVCZLMHFEWKJQJ-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.71
Rot. Bonds7

About 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine

2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine (PubChem CID 111686554) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
PubChem CID111686554
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(-n2cncn2)cc1)NCC(C)Oc1ccccc1C
InChIInChI=1S/C21H26N6O/c1-16-6-4-5-7-20(16)28-17(2)12-24-21(22-3)25-13-18-8-10-19(11-9-18)27-15-23-14-26-27/h4-11,14-15,17H,12-13H2,1-3H3,(H2,22,24,25)
InChIKeyHVCZLMHFEWKJQJ-UHFFFAOYSA-N
XLogP2.71
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.71
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'}

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Related Compounds

2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111686960
1-(2,3-diphenylpropyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 109389195
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111880792
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111686230
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111556039
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111556038
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111677695
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111403335
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111503100
1-butyl-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111150048
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111401547
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine
CID 109404455

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine (CID 111686554) is 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(-n2cncn2)cc1)NCC(C)Oc1ccccc1C.
What is the InChIKey of 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The InChIKey is HVCZLMHFEWKJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-16-6-4-5-7-20(16)28-17(2)12-24-21(22-3)25-13-18-8-10-19(11-9-18)27-15-23-14-26-27/h4-11,14-15,17H,12-13H2,1-3H3,(H2,22,24,25).
What are the key properties of 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine has a molecular weight of 378.48 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111686554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).