1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

C17H26F3IN4O2 — CID 111847716

IUPAC1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC(F)(F)F)NCC1CN(C)CCO1.I
InChIInChI=1S/C17H25F3N4O2.HI/c1-3-21-16(23-11-14-12-24(2)8-9-25-14)22-10-13-6-4-5-7-15(13)26-17(18,19)20;/h4-7,14H,3,8-12H2,1-2H3,(H2,21,22,23);1H
InChIKeyDQRZSSZKVOFMBR-UHFFFAOYSA-N
MW502.32 g/mol
LogP2.59
Rot. Bonds6

About 1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111847716) has the molecular formula C17H26F3IN4O2 and a molecular weight of 502.32 g/mol. Its IUPAC name is 1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111847716
Molecular FormulaC17H26F3IN4O2
Molecular Weight502.32 g/mol
Exact Mass502.11
IUPAC Name1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC(F)(F)F)NCC1CN(C)CCO1.I
InChIInChI=1S/C17H25F3N4O2.HI/c1-3-21-16(23-11-14-12-24(2)8-9-25-14)22-10-13-6-4-5-7-15(13)26-17(18,19)20;/h4-7,14H,3,8-12H2,1-2H3,(H2,21,22,23);1H
InChIKeyDQRZSSZKVOFMBR-UHFFFAOYSA-N
XLogP2.59
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.32
LogP ≤ 52.59
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-3-[(1-methylpiperidin-4-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848366
1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555370
1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848100
1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848188
1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111858074
1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847756
1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848189
1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
CID 111690421
1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014738
1-ethyl-3-prop-2-ynyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847405
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 111607382
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139972

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111847716) is 1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OC(F)(F)F)NCC1CN(C)CCO1.I.
What is the InChIKey of 1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is DQRZSSZKVOFMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O2.HI/c1-3-21-16(23-11-14-12-24(2)8-9-25-14)22-10-13-6-4-5-7-15(13)26-17(18,19)20;/h4-7,14H,3,8-12H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 502.32 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111847716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).