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

C23H45N7O — CID 111515262

IUPAC1-(2-ethylhexyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESCCCCC(CC)CN/C(=N/CC(C)(C)N1CCOCC1)NCCn1cnnc1CC
InChIInChI=1S/C23H45N7O/c1-6-9-10-20(7-2)17-25-22(24-11-12-29-19-27-28-21(29)8-3)26-18-23(4,5)30-13-15-31-16-14-30/h19-20H,6-18H2,1-5H3,(H2,24,25,26)
InChIKeyLGNJFFQBBYSPTA-UHFFFAOYSA-N
MW435.66 g/mol
LogP2.70
Rot. Bonds13

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

1-(2-ethylhexyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine (PubChem CID 111515262) has the molecular formula C23H45N7O and a molecular weight of 435.66 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-(2-ethylhexyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
PubChem CID111515262
Molecular FormulaC23H45N7O
Molecular Weight435.66 g/mol
Exact Mass435.37
IUPAC Name1-(2-ethylhexyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESCCCCC(CC)CN/C(=N/CC(C)(C)N1CCOCC1)NCCn1cnnc1CC
InChIInChI=1S/C23H45N7O/c1-6-9-10-20(7-2)17-25-22(24-11-12-29-19-27-28-21(29)8-3)26-18-23(4,5)30-13-15-31-16-14-30/h19-20H,6-18H2,1-5H3,(H2,24,25,26)
InChIKeyLGNJFFQBBYSPTA-UHFFFAOYSA-N
XLogP2.70
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.66
LogP ≤ 52.70
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

2-(2-ethylhexyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111510314
1-(2-ethylhexyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111510395
2-[[(2-ethylhexylamino)-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111517412
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111515556
2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111515237
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110021014
2-(2-ethylhexyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111698419
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111511876
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
N'-(2-ethylhexyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-hydroxypiperidine-1-carboximidamide
CID 111515619
1-ethyl-2-(2-ethylbutyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111990070
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111698991

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-(2-ethylhexyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine (CID 111515262) is 1-(2-ethylhexyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-(2-ethylhexyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-(2-ethylhexyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine is CCCCC(CC)CN/C(=N/CC(C)(C)N1CCOCC1)NCCn1cnnc1CC.
What is the InChIKey of 1-(2-ethylhexyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The InChIKey is LGNJFFQBBYSPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N7O/c1-6-9-10-20(7-2)17-25-22(24-11-12-29-19-27-28-21(29)8-3)26-18-23(4,5)30-13-15-31-16-14-30/h19-20H,6-18H2,1-5H3,(H2,24,25,26).
What are the key properties of 1-(2-ethylhexyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
1-(2-ethylhexyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine has a molecular weight of 435.66 g/mol, XLogP of 2.70, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111515262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).