N-ethyl-3-morpholin-4-yl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

C20H30F3IN4O2 — CID 111725910

IUPACN-ethyl-3-morpholin-4-yl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCC(F)(F)F)cc1)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C20H29F3N4O2.HI/c1-2-24-19(27-8-7-17(14-27)26-9-11-28-12-10-26)25-13-16-3-5-18(6-4-16)29-15-20(21,22)23;/h3-6,17H,2,7-15H2,1H3,(H,24,25);1H
InChIKeyKTCOQHCFNGROMY-UHFFFAOYSA-N
MW542.38 g/mol
LogP3.12
Rot. Bonds6

About N-ethyl-3-morpholin-4-yl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-3-morpholin-4-yl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111725910) has the molecular formula C20H30F3IN4O2 and a molecular weight of 542.38 g/mol. Its IUPAC name is N-ethyl-3-morpholin-4-yl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-3-morpholin-4-yl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111725910
Molecular FormulaC20H30F3IN4O2
Molecular Weight542.38 g/mol
Exact Mass542.14
IUPAC NameN-ethyl-3-morpholin-4-yl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCC(F)(F)F)cc1)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C20H29F3N4O2.HI/c1-2-24-19(27-8-7-17(14-27)26-9-11-28-12-10-26)25-13-16-3-5-18(6-4-16)29-15-20(21,22)23;/h3-6,17H,2,7-15H2,1H3,(H,24,25);1H
InChIKeyKTCOQHCFNGROMY-UHFFFAOYSA-N
XLogP3.12
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
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

N-ethyl-3-morpholin-4-yl-N'-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111728358
N-ethyl-N'-[[4-(2-methoxyethoxy)phenyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111728751
N-ethyl-N'-[(4-fluorophenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728046
N'-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727723
N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726547
(3R)-N-ethyl-3-hydroxy-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550603
N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727276
N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955435
N-ethyl-N'-[(3-methoxyphenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726484
N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727277
N'-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726438
N'-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726492

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-morpholin-4-yl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-3-morpholin-4-yl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111725910) is N-ethyl-3-morpholin-4-yl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-3-morpholin-4-yl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-3-morpholin-4-yl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(OCC(F)(F)F)cc1)N1CCC(N2CCOCC2)C1.I.
What is the InChIKey of N-ethyl-3-morpholin-4-yl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is KTCOQHCFNGROMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N4O2.HI/c1-2-24-19(27-8-7-17(14-27)26-9-11-28-12-10-26)25-13-16-3-5-18(6-4-16)29-15-20(21,22)23;/h3-6,17H,2,7-15H2,1H3,(H,24,25);1H.
What are the key properties of N-ethyl-3-morpholin-4-yl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-3-morpholin-4-yl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 542.38 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-morpholin-4-yl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111725910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).