N-ethyl-N'-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide

C22H33F3N4O — CID 111725963

IUPACN-ethyl-N'-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(C)(C)c1cccc(C(F)(F)F)c1)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C22H33F3N4O/c1-4-26-20(29-9-8-19(15-29)28-10-12-30-13-11-28)27-16-21(2,3)17-6-5-7-18(14-17)22(23,24)25/h5-7,14,19H,4,8-13,15-16H2,1-3H3,(H,26,27)
InChIKeyCFZSVMCQCXZIGI-UHFFFAOYSA-N
MW426.53 g/mol
LogP3.36
Rot. Bonds5

About N-ethyl-N'-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide

N-ethyl-N'-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide (PubChem CID 111725963) has the molecular formula C22H33F3N4O and a molecular weight of 426.53 g/mol. Its IUPAC name is N-ethyl-N'-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
PubChem CID111725963
Molecular FormulaC22H33F3N4O
Molecular Weight426.53 g/mol
Exact Mass426.26
IUPAC NameN-ethyl-N'-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(C)(C)c1cccc(C(F)(F)F)c1)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C22H33F3N4O/c1-4-26-20(29-9-8-19(15-29)28-10-12-30-13-11-28)27-16-21(2,3)17-6-5-7-18(14-17)22(23,24)25/h5-7,14,19H,4,8-13,15-16H2,1-3H3,(H,26,27)
InChIKeyCFZSVMCQCXZIGI-UHFFFAOYSA-N
XLogP3.36
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N'-[2-methyl-2-(4-methylphenyl)propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111725947
N-ethyl-3-morpholin-4-yl-N'-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111728358
N-ethyl-3-morpholin-4-yl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725910
N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726891
N-ethyl-3-morpholin-4-yl-N'-[[3-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111727371
N-ethyl-N'-[(3-methoxyphenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726485
N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727280
N-ethyl-3-morpholin-4-yl-N'-[[3-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111727370
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111993301
N-ethyl-N'-[(4-fluorophenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728046
N-ethyl-N'-[(3-methoxyphenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726484
N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728068

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide (CID 111725963) is N-ethyl-N'-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide is CCN/C(=N\CC(C)(C)c1cccc(C(F)(F)F)c1)N1CCC(N2CCOCC2)C1.
What is the InChIKey of N-ethyl-N'-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The InChIKey is CFZSVMCQCXZIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3N4O/c1-4-26-20(29-9-8-19(15-29)28-10-12-30-13-11-28)27-16-21(2,3)17-6-5-7-18(14-17)22(23,24)25/h5-7,14,19H,4,8-13,15-16H2,1-3H3,(H,26,27).
What are the key properties of N-ethyl-N'-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
N-ethyl-N'-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide has a molecular weight of 426.53 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111725963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).