N-ethyl-N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide

C22H34FIN4O — CID 111727672

IUPACN-ethyl-N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc(F)cc2)CCC1)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C22H33FN4O.HI/c1-2-24-21(27-11-8-20(16-27)26-12-14-28-15-13-26)25-17-22(9-3-10-22)18-4-6-19(23)7-5-18;/h4-7,20H,2-3,8-17H2,1H3,(H,24,25);1H
InChIKeyGUJYXDNQQXDOCA-UHFFFAOYSA-N
MW516.44 g/mol
LogP3.24
Rot. Bonds5

About N-ethyl-N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111727672) has the molecular formula C22H34FIN4O and a molecular weight of 516.44 g/mol. Its IUPAC name is N-ethyl-N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111727672
Molecular FormulaC22H34FIN4O
Molecular Weight516.44 g/mol
Exact Mass516.18
IUPAC NameN-ethyl-N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc(F)cc2)CCC1)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C22H33FN4O.HI/c1-2-24-21(27-11-8-20(16-27)26-12-14-28-15-13-26)25-17-22(9-3-10-22)18-4-6-19(23)7-5-18;/h4-7,20H,2-3,8-17H2,1H3,(H,24,25);1H
InChIKeyGUJYXDNQQXDOCA-UHFFFAOYSA-N
XLogP3.24
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.44
LogP ≤ 53.24
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-[(4-fluorophenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728046
N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111209789
N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111991568
N-ethyl-N'-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111728707
N-ethyl-N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302768
N-ethyl-N'-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111737817
ethyl 1-[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993089
N-ethyl-3-morpholin-4-yl-N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]pyrrolidine-1-carboximidamide
CID 119156119
4-acetyl-N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide
CID 110962375
4-acetyl-N-ethyl-N'-[[1-(4-fluorophenyl)cyclopentyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963700
N'-[(2-bromo-5-fluorophenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726807
(3R)-N'-[[1-(4-chlorophenyl)cyclobutyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111551181

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (CID 111727672) is N-ethyl-N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1(c2ccc(F)cc2)CCC1)N1CCC(N2CCOCC2)C1.I.
What is the InChIKey of N-ethyl-N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is GUJYXDNQQXDOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN4O.HI/c1-2-24-21(27-11-8-20(16-27)26-12-14-28-15-13-26)25-17-22(9-3-10-22)18-4-6-19(23)7-5-18;/h4-7,20H,2-3,8-17H2,1H3,(H,24,25);1H.
What are the key properties of N-ethyl-N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 516.44 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111727672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).