1-(3-ethoxypropyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C18H28F3IN4O2 — CID 111069733

IUPAC1-(3-ethoxypropyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(N)=N/Cc1ccc(N2CCOCC2)cc1C(F)(F)F.I
InChIInChI=1S/C18H27F3N4O2.HI/c1-2-26-9-3-6-23-17(22)24-13-14-4-5-15(12-16(14)18(19,20)21)25-7-10-27-11-8-25;/h4-5,12H,2-3,6-11,13H2,1H3,(H3,22,23,24);1H
InChIKeyURKKTDPTGPDEOY-UHFFFAOYSA-N
MW516.35 g/mol
LogP2.99
Rot. Bonds8

About 1-(3-ethoxypropyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-(3-ethoxypropyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111069733) has the molecular formula C18H28F3IN4O2 and a molecular weight of 516.35 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111069733
Molecular FormulaC18H28F3IN4O2
Molecular Weight516.35 g/mol
Exact Mass516.12
IUPAC Name1-(3-ethoxypropyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(N)=N/Cc1ccc(N2CCOCC2)cc1C(F)(F)F.I
InChIInChI=1S/C18H27F3N4O2.HI/c1-2-26-9-3-6-23-17(22)24-13-14-4-5-15(12-16(14)18(19,20)21)25-7-10-27-11-8-25;/h4-5,12H,2-3,6-11,13H2,1H3,(H3,22,23,24);1H
InChIKeyURKKTDPTGPDEOY-UHFFFAOYSA-N
XLogP2.99
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.35
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111069713
1-(3-methylbutyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111069706
1-[(2S)-butan-2-yl]-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 52512397
2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111069745
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111069754
1-tert-butyl-3-ethyl-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110966843
1-(cyclopropylmethyl)-3-ethyl-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111868353
4-methyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 110920218
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111402550
1-cyclopropyl-3-ethyl-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 110989189
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111402551
1-(3-morpholin-4-ylpropyl)-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111097719

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111069733) is 1-(3-ethoxypropyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is CCOCCCN/C(N)=N/Cc1ccc(N2CCOCC2)cc1C(F)(F)F.I.
What is the InChIKey of 1-(3-ethoxypropyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is URKKTDPTGPDEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O2.HI/c1-2-26-9-3-6-23-17(22)24-13-14-4-5-15(12-16(14)18(19,20)21)25-7-10-27-11-8-25;/h4-5,12H,2-3,6-11,13H2,1H3,(H3,22,23,24);1H.
What are the key properties of 1-(3-ethoxypropyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-(3-ethoxypropyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 516.35 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111069733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).