1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine

C17H26N6O — CID 111685206

IUPAC1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
SMILESC/N=C(\NCc1nnc(C)n1C)NCC(C)Oc1cccc(C)c1
InChIInChI=1S/C17H26N6O/c1-12-7-6-8-15(9-12)24-13(2)10-19-17(18-4)20-11-16-22-21-14(3)23(16)5/h6-9,13H,10-11H2,1-5H3,(H2,18,19,20)
InChIKeyUCNXOHUKJYQUCU-UHFFFAOYSA-N
MW330.44 g/mol
LogP1.56
Rot. Bonds6

About 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine (PubChem CID 111685206) has the molecular formula C17H26N6O and a molecular weight of 330.44 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
PubChem CID111685206
Molecular FormulaC17H26N6O
Molecular Weight330.44 g/mol
Exact Mass330.22
IUPAC Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
SMILESC/N=C(\NCc1nnc(C)n1C)NCC(C)Oc1cccc(C)c1
InChIInChI=1S/C17H26N6O/c1-12-7-6-8-15(9-12)24-13(2)10-19-17(18-4)20-11-16-22-21-14(3)23(16)5/h6-9,13H,10-11H2,1-5H3,(H2,18,19,20)
InChIKeyUCNXOHUKJYQUCU-UHFFFAOYSA-N
XLogP1.56
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 51.56
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

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111678973
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111501853
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111685465
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine
CID 111679766
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111685860
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111685583
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 109404444
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111685520
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111685619
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111686118
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 109404446
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686083

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine?
The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine (CID 111685206) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine.
What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine?
The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine is C/N=C(\NCc1nnc(C)n1C)NCC(C)Oc1cccc(C)c1.
What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine?
The InChIKey is UCNXOHUKJYQUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O/c1-12-7-6-8-15(9-12)24-13(2)10-19-17(18-4)20-11-16-22-21-14(3)23(16)5/h6-9,13H,10-11H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine?
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine has a molecular weight of 330.44 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine is sourced from PubChem (CID 111685206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).