1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C16H25F3IN5O — CID 109473798

IUPAC1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1N1CCOCC1)NCCC(F)(F)F.I
InChIInChI=1S/C16H24F3N5O.HI/c1-2-20-15(22-7-5-16(17,18)19)23-12-13-4-3-6-21-14(13)24-8-10-25-11-9-24;/h3-4,6H,2,5,7-12H2,1H3,(H2,20,22,23);1H
InChIKeyWMZRXRLMUOBQQQ-UHFFFAOYSA-N
MW487.31 g/mol
LogP2.54
Rot. Bonds6

About 1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109473798) has the molecular formula C16H25F3IN5O and a molecular weight of 487.31 g/mol. Its IUPAC name is 1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109473798
Molecular FormulaC16H25F3IN5O
Molecular Weight487.31 g/mol
Exact Mass487.11
IUPAC Name1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1N1CCOCC1)NCCC(F)(F)F.I
InChIInChI=1S/C16H24F3N5O.HI/c1-2-20-15(22-7-5-16(17,18)19)23-12-13-4-3-6-21-14(13)24-8-10-25-11-9-24;/h3-4,6H,2,5,7-12H2,1H3,(H2,20,22,23);1H
InChIKeyWMZRXRLMUOBQQQ-UHFFFAOYSA-N
XLogP2.54
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.31
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473799
1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472953
1-ethyl-3-(3-methoxypropyl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 110973248
1-(3-ethoxypropyl)-3-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111224089
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111405786
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111311321
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111387474
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111531885
1-(2,2-diphenylethyl)-3-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111357122
1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147986
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111934622
1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111889359

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109473798) is 1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccnc1N1CCOCC1)NCCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is WMZRXRLMUOBQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N5O.HI/c1-2-20-15(22-7-5-16(17,18)19)23-12-13-4-3-6-21-14(13)24-8-10-25-11-9-24;/h3-4,6H,2,5,7-12H2,1H3,(H2,20,22,23);1H.
What are the key properties of 1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 487.31 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109473798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).