N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide

C22H29FIN3O2 — CID 111993110

IUPACN-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(O)COc1ccc(F)cc1)N1CCC(c2ccccc2)C1.I
InChIInChI=1S/C22H28FN3O2.HI/c1-2-24-22(26-13-12-18(15-26)17-6-4-3-5-7-17)25-14-20(27)16-28-21-10-8-19(23)9-11-21;/h3-11,18,20,27H,2,12-16H2,1H3,(H,24,25);1H
InChIKeyDJOSYAQPSROLGR-UHFFFAOYSA-N
MW513.40 g/mol
LogP3.64
Rot. Bonds7

About N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111993110) has the molecular formula C22H29FIN3O2 and a molecular weight of 513.40 g/mol. Its IUPAC name is N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111993110
Molecular FormulaC22H29FIN3O2
Molecular Weight513.40 g/mol
Exact Mass513.13
IUPAC NameN-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(O)COc1ccc(F)cc1)N1CCC(c2ccccc2)C1.I
InChIInChI=1S/C22H28FN3O2.HI/c1-2-24-22(26-13-12-18(15-26)17-6-4-3-5-7-17)25-14-20(27)16-28-21-10-8-19(23)9-11-21;/h3-11,18,20,27H,2,12-16H2,1H3,(H,24,25);1H
InChIKeyDJOSYAQPSROLGR-UHFFFAOYSA-N
XLogP3.64
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.40
LogP ≤ 53.64
H-Bond Donors ≤ 52
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'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425799
3-(diethylamino)-N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]pyrrolidine-1-carboximidamide
CID 111992479
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207853
N-ethyl-N'-(2-hydroxyethyl)-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111990952
N-ethyl-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111722745
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111167529
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109452122
N-ethyl-N'-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine-1-carboximidamide
CID 110955316
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111378427
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide
CID 111262830
N-[2-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111722878
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125537

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide (CID 111993110) is N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(O)COc1ccc(F)cc1)N1CCC(c2ccccc2)C1.I.
What is the InChIKey of N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is DJOSYAQPSROLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O2.HI/c1-2-24-22(26-13-12-18(15-26)17-6-4-3-5-7-17)25-14-20(27)16-28-21-10-8-19(23)9-11-21;/h3-11,18,20,27H,2,12-16H2,1H3,(H,24,25);1H.
What are the key properties of N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 513.40 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111993110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).