1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine

C17H26N6O3 — CID 111706683

IUPAC1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NCc1ncnn1C
InChIInChI=1S/C17H26N6O3/c1-6-18-17(20-10-16-21-11-22-23(16)2)19-9-12-7-14(25-4)15(26-5)8-13(12)24-3/h7-8,11H,6,9-10H2,1-5H3,(H2,18,19,20)
InChIKeyQZMCQZYPZRDJOW-UHFFFAOYSA-N
MW362.43 g/mol
LogP1.10
Rot. Bonds8

About 1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine

1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111706683) has the molecular formula C17H26N6O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111706683
Molecular FormulaC17H26N6O3
Molecular Weight362.43 g/mol
Exact Mass362.21
IUPAC Name1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NCc1ncnn1C
InChIInChI=1S/C17H26N6O3/c1-6-18-17(20-10-16-21-11-22-23(16)2)19-9-12-7-14(25-4)15(26-5)8-13(12)24-3/h7-8,11H,6,9-10H2,1-5H3,(H2,18,19,20)
InChIKeyQZMCQZYPZRDJOW-UHFFFAOYSA-N
XLogP1.10
TPSA94.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.10
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-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705734
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705715
2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706789
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707554
1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707971
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707069
2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708375
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111217533
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707159
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708445
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707532
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708304

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine (CID 111706683) is 1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NCc1ncnn1C.
What is the InChIKey of 1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is QZMCQZYPZRDJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O3/c1-6-18-17(20-10-16-21-11-22-23(16)2)19-9-12-7-14(25-4)15(26-5)8-13(12)24-3/h7-8,11H,6,9-10H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 362.43 g/mol, XLogP of 1.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111706683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).