3-(ethoxymethyl)-N-ethyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide

C20H26F3N3O — CID 111997217

IUPAC3-(ethoxymethyl)-N-ethyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC#Cc1cccc(C(F)(F)F)c1)N1CCC(COCC)C1
InChIInChI=1S/C20H26F3N3O/c1-3-24-19(26-12-10-17(14-26)15-27-4-2)25-11-6-8-16-7-5-9-18(13-16)20(21,22)23/h5,7,9,13,17H,3-4,10-12,14-15H2,1-2H3,(H,24,25)
InChIKeyOLOIUMYYWQVLGT-UHFFFAOYSA-N
MW381.44 g/mol
LogP3.38
Rot. Bonds5

About 3-(ethoxymethyl)-N-ethyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide

3-(ethoxymethyl)-N-ethyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide (PubChem CID 111997217) has the molecular formula C20H26F3N3O and a molecular weight of 381.44 g/mol. Its IUPAC name is 3-(ethoxymethyl)-N-ethyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3-(ethoxymethyl)-N-ethyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide
PubChem CID111997217
Molecular FormulaC20H26F3N3O
Molecular Weight381.44 g/mol
Exact Mass381.20
IUPAC Name3-(ethoxymethyl)-N-ethyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC#Cc1cccc(C(F)(F)F)c1)N1CCC(COCC)C1
InChIInChI=1S/C20H26F3N3O/c1-3-24-19(26-12-10-17(14-26)15-27-4-2)25-11-6-8-16-7-5-9-18(13-16)20(21,22)23/h5,7,9,13,17H,3-4,10-12,14-15H2,1-2H3,(H,24,25)
InChIKeyOLOIUMYYWQVLGT-UHFFFAOYSA-N
XLogP3.38
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3-(pyrrolidin-1-ylmethyl)-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide
CID 111996401
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide
CID 111996003
4-acetyl-N-ethyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboximidamide;hydroiodide
CID 111547072
3-(hydroxymethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboxamide
CID 111443616
1-cyclopentyl-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111754927
N',4-dimethyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboximidamide
CID 111980027
4-methyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboximidamide;hydroiodide
CID 111465931
3-(ethoxymethyl)-N-ethyl-N'-[(4-hydroxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111985449
2-(3-ethoxypropyl)-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 136921229
1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111994405
N-ethyl-3-(phenylmethoxymethyl)-N'-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide
CID 111985283
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 136920291

Frequently Asked Questions

What is the IUPAC name of 3-(ethoxymethyl)-N-ethyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide?
The IUPAC name of 3-(ethoxymethyl)-N-ethyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide (CID 111997217) is 3-(ethoxymethyl)-N-ethyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 3-(ethoxymethyl)-N-ethyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for 3-(ethoxymethyl)-N-ethyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide is CCN/C(=N\CC#Cc1cccc(C(F)(F)F)c1)N1CCC(COCC)C1.
What is the InChIKey of 3-(ethoxymethyl)-N-ethyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide?
The InChIKey is OLOIUMYYWQVLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O/c1-3-24-19(26-12-10-17(14-26)15-27-4-2)25-11-6-8-16-7-5-9-18(13-16)20(21,22)23/h5,7,9,13,17H,3-4,10-12,14-15H2,1-2H3,(H,24,25).
What are the key properties of 3-(ethoxymethyl)-N-ethyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide?
3-(ethoxymethyl)-N-ethyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide has a molecular weight of 381.44 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxymethyl)-N-ethyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111997217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).