N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

C23H33FN6O — CID 111742107

IUPACN-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(c1cccc(F)c1)N1CCOCC1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C23H33FN6O/c1-3-25-23(30-8-7-19(17-30)20-14-27-28(2)16-20)26-15-22(29-9-11-31-12-10-29)18-5-4-6-21(24)13-18/h4-6,13-14,16,19,22H,3,7-12,15,17H2,1-2H3,(H,25,26)
InChIKeyMXLYWKXABZGFPV-UHFFFAOYSA-N
MW428.56 g/mol
LogP2.39
Rot. Bonds6

About N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (PubChem CID 111742107) has the molecular formula C23H33FN6O and a molecular weight of 428.56 g/mol. Its IUPAC name is N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
PubChem CID111742107
Molecular FormulaC23H33FN6O
Molecular Weight428.56 g/mol
Exact Mass428.27
IUPAC NameN-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(c1cccc(F)c1)N1CCOCC1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C23H33FN6O/c1-3-25-23(30-8-7-19(17-30)20-14-27-28(2)16-20)26-15-22(29-9-11-31-12-10-29)18-5-4-6-21(24)13-18/h4-6,13-14,16,19,22H,3,7-12,15,17H2,1-2H3,(H,25,26)
InChIKeyMXLYWKXABZGFPV-UHFFFAOYSA-N
XLogP2.39
TPSA57.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.39
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-ethyl-N'-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743510
N-ethyl-N'-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111740652
N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-methylpiperidine-1-carboximidamide
CID 111210947
N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742992
N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742825
N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743206
N-ethyl-N'-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742443
1-cyclopropyl-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
CID 110988194
N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111995515
N-[(3-fluorophenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741787
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide
CID 111741274
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111742809

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (CID 111742107) is N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is CCN/C(=N\CC(c1cccc(F)c1)N1CCOCC1)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The InChIKey is MXLYWKXABZGFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN6O/c1-3-25-23(30-8-7-19(17-30)20-14-27-28(2)16-20)26-15-22(29-9-11-31-12-10-29)18-5-4-6-21(24)13-18/h4-6,13-14,16,19,22H,3,7-12,15,17H2,1-2H3,(H,25,26).
What are the key properties of N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide has a molecular weight of 428.56 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111742107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).