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

C14H27N7O — CID 111511876

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
SMILESCCc1nncn1CCN/C(=N\C)NCCN1CCOCC1
InChIInChI=1S/C14H27N7O/c1-3-13-19-18-12-21(13)7-5-17-14(15-2)16-4-6-20-8-10-22-11-9-20/h12H,3-11H2,1-2H3,(H2,15,16,17)
InChIKeyLQOOYUOPRKFBPL-UHFFFAOYSA-N
MW309.42 g/mol
LogP-0.66
Rot. Bonds7

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

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine (PubChem CID 111511876) has the molecular formula C14H27N7O and a molecular weight of 309.42 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
PubChem CID111511876
Molecular FormulaC14H27N7O
Molecular Weight309.42 g/mol
Exact Mass309.23
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
SMILESCCc1nncn1CCN/C(=N\C)NCCN1CCOCC1
InChIInChI=1S/C14H27N7O/c1-3-13-19-18-12-21(13)7-5-17-14(15-2)16-4-6-20-8-10-22-11-9-20/h12H,3-11H2,1-2H3,(H2,15,16,17)
InChIKeyLQOOYUOPRKFBPL-UHFFFAOYSA-N
XLogP-0.66
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111518175
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111701108
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111509908
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111509856
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111701024
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
CID 111701656
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111187751
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111510634
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111510633
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111514122
1-[2-(3,5-difluorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111698763
2-methyl-1-(2-morpholin-4-ylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111066069

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine (CID 111511876) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine is CCc1nncn1CCN/C(=N\C)NCCN1CCOCC1.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine?
The InChIKey is LQOOYUOPRKFBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N7O/c1-3-13-19-18-12-21(13)7-5-17-14(15-2)16-4-6-20-8-10-22-11-9-20/h12H,3-11H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine has a molecular weight of 309.42 g/mol, XLogP of -0.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-morpholin-4-ylethyl)guanidine is sourced from PubChem (CID 111511876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).