N-[(5-cyano-2-fluorophenyl)methyl]-3-(diethylamino)-N'-methylpyrrolidine-1-carboximidamide

C18H26FN5 — CID 111992031

IUPACN-[(5-cyano-2-fluorophenyl)methyl]-3-(diethylamino)-N'-methylpyrrolidine-1-carboximidamide
SMILESCCN(CC)C1CCN(/C(=N\C)NCc2cc(C#N)ccc2F)C1
InChIInChI=1S/C18H26FN5/c1-4-23(5-2)16-8-9-24(13-16)18(21-3)22-12-15-10-14(11-20)6-7-17(15)19/h6-7,10,16H,4-5,8-9,12-13H2,1-3H3,(H,21,22)
InChIKeyPMPVINBHIZZACP-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.19
Rot. Bonds5

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

N-[(5-cyano-2-fluorophenyl)methyl]-3-(diethylamino)-N'-methylpyrrolidine-1-carboximidamide (PubChem CID 111992031) has the molecular formula C18H26FN5 and a molecular weight of 331.44 g/mol. Its IUPAC name is N-[(5-cyano-2-fluorophenyl)methyl]-3-(diethylamino)-N'-methylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[(5-cyano-2-fluorophenyl)methyl]-3-(diethylamino)-N'-methylpyrrolidine-1-carboximidamide
PubChem CID111992031
Molecular FormulaC18H26FN5
Molecular Weight331.44 g/mol
Exact Mass331.22
IUPAC NameN-[(5-cyano-2-fluorophenyl)methyl]-3-(diethylamino)-N'-methylpyrrolidine-1-carboximidamide
SMILESCCN(CC)C1CCN(/C(=N\C)NCc2cc(C#N)ccc2F)C1
InChIInChI=1S/C18H26FN5/c1-4-23(5-2)16-8-9-24(13-16)18(21-3)22-12-15-10-14(11-20)6-7-17(15)19/h6-7,10,16H,4-5,8-9,12-13H2,1-3H3,(H,21,22)
InChIKeyPMPVINBHIZZACP-UHFFFAOYSA-N
XLogP2.19
TPSA54.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.19
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

tert-butyl N-[1-[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111994495
N-[(5-cyano-2-fluorophenyl)methyl]-4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111498983
4-benzylidene-N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylpiperidine-1-carboximidamide
CID 109414690
2-[4-[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide
CID 111498887
N-[(5-cyano-2-fluorophenyl)methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111498417
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide
CID 111992867
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111996224
1-butyl-3-[(5-cyano-2-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111498286
1-[(5-cyano-2-fluorophenyl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
CID 111498200
4-fluoro-3-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]benzonitrile
CID 60855431
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111521610
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111993301

Frequently Asked Questions

What is the IUPAC name of N-[(5-cyano-2-fluorophenyl)methyl]-3-(diethylamino)-N'-methylpyrrolidine-1-carboximidamide?
The IUPAC name of N-[(5-cyano-2-fluorophenyl)methyl]-3-(diethylamino)-N'-methylpyrrolidine-1-carboximidamide (CID 111992031) is N-[(5-cyano-2-fluorophenyl)methyl]-3-(diethylamino)-N'-methylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[(5-cyano-2-fluorophenyl)methyl]-3-(diethylamino)-N'-methylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-[(5-cyano-2-fluorophenyl)methyl]-3-(diethylamino)-N'-methylpyrrolidine-1-carboximidamide is CCN(CC)C1CCN(/C(=N\C)NCc2cc(C#N)ccc2F)C1.
What is the InChIKey of N-[(5-cyano-2-fluorophenyl)methyl]-3-(diethylamino)-N'-methylpyrrolidine-1-carboximidamide?
The InChIKey is PMPVINBHIZZACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN5/c1-4-23(5-2)16-8-9-24(13-16)18(21-3)22-12-15-10-14(11-20)6-7-17(15)19/h6-7,10,16H,4-5,8-9,12-13H2,1-3H3,(H,21,22).
What are the key properties of N-[(5-cyano-2-fluorophenyl)methyl]-3-(diethylamino)-N'-methylpyrrolidine-1-carboximidamide?
N-[(5-cyano-2-fluorophenyl)methyl]-3-(diethylamino)-N'-methylpyrrolidine-1-carboximidamide has a molecular weight of 331.44 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyano-2-fluorophenyl)methyl]-3-(diethylamino)-N'-methylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111992031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).