N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide

C21H28FN5O2 — CID 111728203

IUPACN-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
SMILESC/N=C(\NCCc1coc(-c2ccc(F)cc2)n1)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C21H28FN5O2/c1-23-21(27-9-7-19(14-27)26-10-12-28-13-11-26)24-8-6-18-15-29-20(25-18)16-2-4-17(22)5-3-16/h2-5,15,19H,6-14H2,1H3,(H,23,24)
InChIKeyVAJJNHLLCRMUAW-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.01
Rot. Bonds5

About N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide

N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide (PubChem CID 111728203) has the molecular formula C21H28FN5O2 and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
PubChem CID111728203
Molecular FormulaC21H28FN5O2
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC NameN-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
SMILESC/N=C(\NCCc1coc(-c2ccc(F)cc2)n1)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C21H28FN5O2/c1-23-21(27-9-7-19(14-27)26-10-12-28-13-11-26)24-8-6-18-15-29-20(25-18)16-2-4-17(22)5-3-16/h2-5,15,19H,6-14H2,1H3,(H,23,24)
InChIKeyVAJJNHLLCRMUAW-UHFFFAOYSA-N
XLogP2.01
TPSA66.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(4-fluorophenyl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726696
4-ethoxy-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111959298
N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749496
N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111739984
N',4-dimethyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperidine-1-carboximidamide
CID 111210715
N-[2-(furan-2-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726239
N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728138
N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]pyrrolidine-1-carboximidamide
CID 110934843
(3R)-1-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]pyrrolidine-1,3-dicarboxamide
CID 95299541
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187760
N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2,6-dimethylmorpholine-4-carboxamide
CID 131960865
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111935416

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The IUPAC name of N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide (CID 111728203) is N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide is C/N=C(\NCCc1coc(-c2ccc(F)cc2)n1)N1CCC(N2CCOCC2)C1.
What is the InChIKey of N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The InChIKey is VAJJNHLLCRMUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O2/c1-23-21(27-9-7-19(14-27)26-10-12-28-13-11-26)24-8-6-18-15-29-20(25-18)16-2-4-17(22)5-3-16/h2-5,15,19H,6-14H2,1H3,(H,23,24).
What are the key properties of N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide has a molecular weight of 401.49 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111728203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).