1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine

C18H28N6O3 — CID 111700271

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
SMILESCCc1nncn1CCN/C(=N\C)NCc1ccc(OC)c(OC)c1OC
InChIInChI=1S/C18H28N6O3/c1-6-15-23-22-12-24(15)10-9-20-18(19-2)21-11-13-7-8-14(25-3)17(27-5)16(13)26-4/h7-8,12H,6,9-11H2,1-5H3,(H2,19,20,21)
InChIKeyGRISDQKTRCFSCC-UHFFFAOYSA-N
MW376.46 g/mol
LogP1.23
Rot. Bonds9

About 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine (PubChem CID 111700271) has the molecular formula C18H28N6O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
PubChem CID111700271
Molecular FormulaC18H28N6O3
Molecular Weight376.46 g/mol
Exact Mass376.22
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
SMILESCCc1nncn1CCN/C(=N\C)NCc1ccc(OC)c(OC)c1OC
InChIInChI=1S/C18H28N6O3/c1-6-15-23-22-12-24(15)10-9-20-18(19-2)21-11-13-7-8-14(25-3)17(27-5)16(13)26-4/h7-8,12H,6,9-11H2,1-5H3,(H2,19,20,21)
InChIKeyGRISDQKTRCFSCC-UHFFFAOYSA-N
XLogP1.23
TPSA94.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(3,4-dimethoxyphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111512240
1-[(5-bromo-2-methoxyphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111700122
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine
CID 111518883
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111516348
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111699334
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111518882
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine
CID 111700151
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2-phenylmethoxyphenyl)methyl]guanidine
CID 111698643
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methylguanidine
CID 109404521
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111699402
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine
CID 111698917
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(6-methoxynaphthalen-2-yl)methyl]-2-methylguanidine
CID 111698913

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine (CID 111700271) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine is CCc1nncn1CCN/C(=N\C)NCc1ccc(OC)c(OC)c1OC.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
The InChIKey is GRISDQKTRCFSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O3/c1-6-15-23-22-12-24(15)10-9-20-18(19-2)21-11-13-7-8-14(25-3)17(27-5)16(13)26-4/h7-8,12H,6,9-11H2,1-5H3,(H2,19,20,21).
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine has a molecular weight of 376.46 g/mol, XLogP of 1.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111700271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).