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

C22H29F3N4 — CID 111996401

IUPACN-ethyl-3-(pyrrolidin-1-ylmethyl)-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC#Cc1cccc(C(F)(F)F)c1)N1CCC(CN2CCCC2)C1
InChIInChI=1S/C22H29F3N4/c1-2-26-21(29-14-10-19(17-29)16-28-12-3-4-13-28)27-11-6-8-18-7-5-9-20(15-18)22(23,24)25/h5,7,9,15,19H,2-4,10-14,16-17H2,1H3,(H,26,27)
InChIKeyPKWJIUFAWRWGLD-UHFFFAOYSA-N
MW406.50 g/mol
LogP3.44
Rot. Bonds4

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

N-ethyl-3-(pyrrolidin-1-ylmethyl)-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide (PubChem CID 111996401) has the molecular formula C22H29F3N4 and a molecular weight of 406.50 g/mol. Its IUPAC name is N-ethyl-3-(pyrrolidin-1-ylmethyl)-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-3-(pyrrolidin-1-ylmethyl)-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide
PubChem CID111996401
Molecular FormulaC22H29F3N4
Molecular Weight406.50 g/mol
Exact Mass406.23
IUPAC NameN-ethyl-3-(pyrrolidin-1-ylmethyl)-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC#Cc1cccc(C(F)(F)F)c1)N1CCC(CN2CCCC2)C1
InChIInChI=1S/C22H29F3N4/c1-2-26-21(29-14-10-19(17-29)16-28-12-3-4-13-28)27-11-6-8-18-7-5-9-20(15-18)22(23,24)25/h5,7,9,15,19H,2-4,10-14,16-17H2,1H3,(H,26,27)
InChIKeyPKWJIUFAWRWGLD-UHFFFAOYSA-N
XLogP3.44
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.44
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

3-(ethoxymethyl)-N-ethyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide
CID 111997217
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
1-cyclopentyl-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111754927
3-(hydroxymethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboxamide
CID 111443616
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
1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111994405
N-ethyl-N'-[(1-methylcyclopropyl)methyl]-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide
CID 119162570
N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide
CID 111996315
N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide
CID 111995949
N-ethyl-N'-[2-[(2-methoxyphenyl)methoxy]ethyl]-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 109406145

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(pyrrolidin-1-ylmethyl)-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-3-(pyrrolidin-1-ylmethyl)-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide (CID 111996401) is N-ethyl-3-(pyrrolidin-1-ylmethyl)-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-3-(pyrrolidin-1-ylmethyl)-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-3-(pyrrolidin-1-ylmethyl)-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide is CCN/C(=N\CC#Cc1cccc(C(F)(F)F)c1)N1CCC(CN2CCCC2)C1.
What is the InChIKey of N-ethyl-3-(pyrrolidin-1-ylmethyl)-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide?
The InChIKey is PKWJIUFAWRWGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4/c1-2-26-21(29-14-10-19(17-29)16-28-12-3-4-13-28)27-11-6-8-18-7-5-9-20(15-18)22(23,24)25/h5,7,9,15,19H,2-4,10-14,16-17H2,1H3,(H,26,27).
What are the key properties of N-ethyl-3-(pyrrolidin-1-ylmethyl)-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide?
N-ethyl-3-(pyrrolidin-1-ylmethyl)-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide has a molecular weight of 406.50 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(pyrrolidin-1-ylmethyl)-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111996401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).