2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine

C18H26N6O — CID 111272871

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\Cc1nnc(C)n1C)N(C)Cc1ccc(OC)cc1
InChIInChI=1S/C18H26N6O/c1-6-11-19-18(20-12-17-22-21-14(2)24(17)4)23(3)13-15-7-9-16(25-5)10-8-15/h6-10H,1,11-13H2,2-5H3,(H,19,20)
InChIKeyLMGVRTIBLHSCOM-UHFFFAOYSA-N
MW342.45 g/mol
LogP1.90
Rot. Bonds7

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine (PubChem CID 111272871) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine
PubChem CID111272871
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\Cc1nnc(C)n1C)N(C)Cc1ccc(OC)cc1
InChIInChI=1S/C18H26N6O/c1-6-11-19-18(20-12-17-22-21-14(2)24(17)4)23(3)13-15-7-9-16(25-5)10-8-15/h6-10H,1,11-13H2,2-5H3,(H,19,20)
InChIKeyLMGVRTIBLHSCOM-UHFFFAOYSA-N
XLogP1.90
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 51.90
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111272870
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine
CID 111541680
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1-methyl-3-prop-2-enylguanidine
CID 109391044
3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111272872
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine
CID 111282673
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-prop-2-enylguanidine
CID 111419239
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-prop-2-enylguanidine
CID 111414613
3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111275606
3-butyl-1-[[4-(difluoromethoxy)phenyl]methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine
CID 111288701
2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111009724
3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111299483
1-benzyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 110951004

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine (CID 111272871) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine is C=CCN/C(=N\Cc1nnc(C)n1C)N(C)Cc1ccc(OC)cc1.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine?
The InChIKey is LMGVRTIBLHSCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-6-11-19-18(20-12-17-22-21-14(2)24(17)4)23(3)13-15-7-9-16(25-5)10-8-15/h6-10H,1,11-13H2,2-5H3,(H,19,20).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine has a molecular weight of 342.45 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine is sourced from PubChem (CID 111272871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).