N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide

C21H23FN4 — CID 111992867

IUPACN'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)N1CCC(c2ccccc2)C1
InChIInChI=1S/C21H23FN4/c1-2-24-21(25-14-19-12-16(13-23)8-9-20(19)22)26-11-10-18(15-26)17-6-4-3-5-7-17/h3-9,12,18H,2,10-11,14-15H2,1H3,(H,24,25)
InChIKeyRSSUAORIYPGHIE-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.65
Rot. Bonds4

About N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide

N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide (PubChem CID 111992867) has the molecular formula C21H23FN4 and a molecular weight of 350.44 g/mol. Its IUPAC name is N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide
PubChem CID111992867
Molecular FormulaC21H23FN4
Molecular Weight350.44 g/mol
Exact Mass350.19
IUPAC NameN'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)N1CCC(c2ccccc2)C1
InChIInChI=1S/C21H23FN4/c1-2-24-21(25-14-19-12-16(13-23)8-9-20(19)22)26-11-10-18(15-26)17-6-4-3-5-7-17/h3-9,12,18H,2,10-11,14-15H2,1H3,(H,24,25)
InChIKeyRSSUAORIYPGHIE-UHFFFAOYSA-N
XLogP3.65
TPSA51.42 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.65
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'}

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Related Compounds

N'-[(4-cyanophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723386
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 111493054
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111996224
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111493053
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111993301
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111998158
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111997934
N-ethyl-3-phenyl-N'-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111722820
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide
CID 111498253
N-ethyl-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111722745
N-ethyl-3-phenyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide
CID 111724177
N-ethyl-N'-(2-hydroxyethyl)-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111990952

Frequently Asked Questions

What is the IUPAC name of N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide?
The IUPAC name of N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide (CID 111992867) is N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide is CCN/C(=N\Cc1cc(C#N)ccc1F)N1CCC(c2ccccc2)C1.
What is the InChIKey of N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide?
The InChIKey is RSSUAORIYPGHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4/c1-2-24-21(25-14-19-12-16(13-23)8-9-20(19)22)26-11-10-18(15-26)17-6-4-3-5-7-17/h3-9,12,18H,2,10-11,14-15H2,1H3,(H,24,25).
What are the key properties of N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide?
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide has a molecular weight of 350.44 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111992867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).