1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine

C18H28F3N5O2 — CID 110971489

IUPAC1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCC(F)(F)F)nc1)NCCCN1CCOCC1
InChIInChI=1S/C18H28F3N5O2/c1-2-22-17(23-6-3-7-26-8-10-27-11-9-26)25-13-15-4-5-16(24-12-15)28-14-18(19,20)21/h4-5,12H,2-3,6-11,13-14H2,1H3,(H2,22,23,25)
InChIKeyUMGWPWLKOTYQGD-UHFFFAOYSA-N
MW403.45 g/mol
LogP1.80
Rot. Bonds9

About 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine

1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine (PubChem CID 110971489) has the molecular formula C18H28F3N5O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
PubChem CID110971489
Molecular FormulaC18H28F3N5O2
Molecular Weight403.45 g/mol
Exact Mass403.22
IUPAC Name1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCC(F)(F)F)nc1)NCCCN1CCOCC1
InChIInChI=1S/C18H28F3N5O2/c1-2-22-17(23-6-3-7-26-8-10-27-11-9-26)25-13-15-4-5-16(24-12-15)28-14-18(19,20)21/h4-5,12H,2-3,6-11,13-14H2,1H3,(H2,22,23,25)
InChIKeyUMGWPWLKOTYQGD-UHFFFAOYSA-N
XLogP1.80
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 110973055
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972285
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972284
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971647
1-ethyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111393771
1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111352056
2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111187727
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972244
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
CID 111232483
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111379775
1-ethyl-3-(2-morpholin-4-ylethyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111188291
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972552

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine (CID 110971489) is 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1ccc(OCC(F)(F)F)nc1)NCCCN1CCOCC1.
What is the InChIKey of 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The InChIKey is UMGWPWLKOTYQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N5O2/c1-2-22-17(23-6-3-7-26-8-10-27-11-9-26)25-13-15-4-5-16(24-12-15)28-14-18(19,20)21/h4-5,12H,2-3,6-11,13-14H2,1H3,(H2,22,23,25).
What are the key properties of 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine has a molecular weight of 403.45 g/mol, XLogP of 1.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 110971489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).