1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

C15H22N6O — CID 111705607

IUPAC1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(C)c(OC)c1)NCc1ncnn1C
InChIInChI=1S/C15H22N6O/c1-11-5-6-12(7-13(11)22-4)8-17-15(16-2)18-9-14-19-10-20-21(14)3/h5-7,10H,8-9H2,1-4H3,(H2,16,17,18)
InChIKeyOLDQYMOEYHSLAF-UHFFFAOYSA-N
MW302.38 g/mol
LogP1.00
Rot. Bonds5

About 1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111705607) has the molecular formula C15H22N6O and a molecular weight of 302.38 g/mol. Its IUPAC name is 1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111705607
Molecular FormulaC15H22N6O
Molecular Weight302.38 g/mol
Exact Mass302.19
IUPAC Name1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(C)c(OC)c1)NCc1ncnn1C
InChIInChI=1S/C15H22N6O/c1-11-5-6-12(7-13(11)22-4)8-17-15(16-2)18-9-14-19-10-20-21(14)3/h5-7,10H,8-9H2,1-4H3,(H2,16,17,18)
InChIKeyOLDQYMOEYHSLAF-UHFFFAOYSA-N
XLogP1.00
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.00
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

methyl 2-methoxy-5-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzoate
CID 111705553
1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707429
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706837
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706499
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707785
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(3-phenoxyphenyl)methyl]guanidine
CID 111706879
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706843
1-[(4-cyanophenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707431
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955431
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(2,4,6-trimethylphenyl)methyl]guanidine;hydroiodide
CID 111706572
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111278356
1-[(3-methoxy-4-methylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215830

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111705607) is 1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is C/N=C(/NCc1ccc(C)c(OC)c1)NCc1ncnn1C.
What is the InChIKey of 1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is OLDQYMOEYHSLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O/c1-11-5-6-12(7-13(11)22-4)8-17-15(16-2)18-9-14-19-10-20-21(14)3/h5-7,10H,8-9H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 302.38 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111705607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).