N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide

C19H26FN5O — CID 111993301

IUPACN'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C19H26FN5O/c1-2-22-19(23-13-16-11-15(12-21)3-4-18(16)20)25-6-5-17(14-25)24-7-9-26-10-8-24/h3-4,11,17H,2,5-10,13-14H2,1H3,(H,22,23)
InChIKeyLNPNXADKLIFEFU-UHFFFAOYSA-N
MW359.45 g/mol
LogP1.57
Rot. Bonds4

About N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide

N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide (PubChem CID 111993301) has the molecular formula C19H26FN5O and a molecular weight of 359.45 g/mol. Its IUPAC name is N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
PubChem CID111993301
Molecular FormulaC19H26FN5O
Molecular Weight359.45 g/mol
Exact Mass359.21
IUPAC NameN'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C19H26FN5O/c1-2-22-19(23-13-16-11-15(12-21)3-4-18(16)20)25-6-5-17(14-25)24-7-9-26-10-8-24/h3-4,11,17H,2,5-10,13-14H2,1H3,(H,22,23)
InChIKeyLNPNXADKLIFEFU-UHFFFAOYSA-N
XLogP1.57
TPSA63.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 51.57
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'}

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Related Compounds

N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111997934
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111996224
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide
CID 111992867
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 111493054
N'-[(2-bromo-5-fluorophenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726807
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111493053
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111998158
N-ethyl-N'-[(4-fluorophenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728046
N'-[(4-bromo-3-fluorophenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726941
N-ethyl-3-morpholin-4-yl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111726854
N-ethyl-N'-[[2-(methoxymethyl)phenyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726109
N-ethyl-3-morpholin-4-yl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725910

Frequently Asked Questions

What is the IUPAC name of N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The IUPAC name of N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide (CID 111993301) is N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide is CCN/C(=N\Cc1cc(C#N)ccc1F)N1CCC(N2CCOCC2)C1.
What is the InChIKey of N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The InChIKey is LNPNXADKLIFEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5O/c1-2-22-19(23-13-16-11-15(12-21)3-4-18(16)20)25-6-5-17(14-25)24-7-9-26-10-8-24/h3-4,11,17H,2,5-10,13-14H2,1H3,(H,22,23).
What are the key properties of N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide has a molecular weight of 359.45 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111993301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).