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

C21H26N6O2 — CID 111682194

IUPAC1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1nncn1-c1ccccc1)NCC(C)Oc1ccccc1OC
InChIInChI=1S/C21H26N6O2/c1-16(29-19-12-8-7-11-18(19)28-3)13-23-21(22-2)24-14-20-26-25-15-27(20)17-9-5-4-6-10-17/h4-12,15-16H,13-14H2,1-3H3,(H2,22,23,24)
InChIKeyMMMLMHKMMYSFBO-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.41
Rot. Bonds8

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

1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111682194) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111682194
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1nncn1-c1ccccc1)NCC(C)Oc1ccccc1OC
InChIInChI=1S/C21H26N6O2/c1-16(29-19-12-8-7-11-18(19)28-3)13-23-21(22-2)24-14-20-26-25-15-27(20)17-9-5-4-6-10-17/h4-12,15-16H,13-14H2,1-3H3,(H2,22,23,24)
InChIKeyMMMLMHKMMYSFBO-UHFFFAOYSA-N
XLogP2.41
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111686230
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111202381
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111322923
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111410525
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111640800
2-methyl-1-(3-methylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111002055
2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847951
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 75494544
1-butan-2-yl-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 110945178
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111175671
1-[(4-chlorophenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111502911
2-methyl-1-(2-phenylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111136322

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111682194) is 1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine is C/N=C(\NCc1nncn1-c1ccccc1)NCC(C)Oc1ccccc1OC.
What is the InChIKey of 1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is MMMLMHKMMYSFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-16(29-19-12-8-7-11-18(19)28-3)13-23-21(22-2)24-14-20-26-25-15-27(20)17-9-5-4-6-10-17/h4-12,15-16H,13-14H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 394.48 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111682194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).