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

C22H34N6O — CID 111700499

IUPAC1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2C)CCOCC1)NCCn1cnnc1CC
InChIInChI=1S/C22H34N6O/c1-4-20-27-26-17-28(20)13-12-24-21(23-5-2)25-16-22(10-14-29-15-11-22)19-9-7-6-8-18(19)3/h6-9,17H,4-5,10-16H2,1-3H3,(H2,23,24,25)
InChIKeyQFVGBBWZKHYGMS-UHFFFAOYSA-N
MW398.56 g/mol
LogP2.45
Rot. Bonds8

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

1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine (PubChem CID 111700499) has the molecular formula C22H34N6O and a molecular weight of 398.56 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
PubChem CID111700499
Molecular FormulaC22H34N6O
Molecular Weight398.56 g/mol
Exact Mass398.28
IUPAC Name1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2C)CCOCC1)NCCn1cnnc1CC
InChIInChI=1S/C22H34N6O/c1-4-20-27-26-17-28(20)13-12-24-21(23-5-2)25-16-22(10-14-29-15-11-22)19-9-7-6-8-18(19)3/h6-9,17H,4-5,10-16H2,1-3H3,(H2,23,24,25)
InChIKeyQFVGBBWZKHYGMS-UHFFFAOYSA-N
XLogP2.45
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 52.45
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-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111701208
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111279719
1-ethyl-3-(2-methoxyethyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 110939501
1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344972
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111509911
1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-prop-2-enylguanidine
CID 110980036
1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine
CID 111020871
1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934139
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[1-(4-fluorophenyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 111700858
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide
CID 111700172
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111698991
2-(1-adamantylmethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111513514

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine (CID 111700499) is 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine is CCN/C(=N\CC1(c2ccccc2C)CCOCC1)NCCn1cnnc1CC.
What is the InChIKey of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
The InChIKey is QFVGBBWZKHYGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O/c1-4-20-27-26-17-28(20)13-12-24-21(23-5-2)25-16-22(10-14-29-15-11-22)19-9-7-6-8-18(19)3/h6-9,17H,4-5,10-16H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine has a molecular weight of 398.56 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine is sourced from PubChem (CID 111700499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).