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

C23H31FIN3O3 — CID 109425799

IUPACN-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(O)COc1ccc(F)cc1)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C23H30FN3O3.HI/c1-2-25-23(26-16-19(28)17-29-20-10-8-18(24)9-11-20)27-14-12-22(13-15-27)30-21-6-4-3-5-7-21;/h3-11,19,22,28H,2,12-17H2,1H3,(H,25,26);1H
InChIKeyWFCKUNMWZWPFGN-UHFFFAOYSA-N
MW543.42 g/mol
LogP3.69
Rot. Bonds8

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

N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide (PubChem CID 109425799) has the molecular formula C23H31FIN3O3 and a molecular weight of 543.42 g/mol. Its IUPAC name is N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
PubChem CID109425799
Molecular FormulaC23H31FIN3O3
Molecular Weight543.42 g/mol
Exact Mass543.14
IUPAC NameN-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(O)COc1ccc(F)cc1)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C23H30FN3O3.HI/c1-2-25-23(26-16-19(28)17-29-20-10-8-18(24)9-11-20)27-14-12-22(13-15-27)30-21-6-4-3-5-7-21;/h3-11,19,22,28H,2,12-17H2,1H3,(H,25,26);1H
InChIKeyWFCKUNMWZWPFGN-UHFFFAOYSA-N
XLogP3.69
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.42
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111993110
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-(2-methoxyphenyl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425735
N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-phenoxypiperidine-1-carboximidamide
CID 109426164
N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427576
N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425771
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111167529
1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-phenoxypropan-2-ol
CID 141041914
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111378427
N'-[3-(dimethylamino)propyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427920
N'-[2-[butan-2-yl(methyl)amino]ethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426561

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide (CID 109425799) is N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(O)COc1ccc(F)cc1)N1CCC(Oc2ccccc2)CC1.I.
What is the InChIKey of N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The InChIKey is WFCKUNMWZWPFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O3.HI/c1-2-25-23(26-16-19(28)17-29-20-10-8-18(24)9-11-20)27-14-12-22(13-15-27)30-21-6-4-3-5-7-21;/h3-11,19,22,28H,2,12-17H2,1H3,(H,25,26);1H.
What are the key properties of N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide has a molecular weight of 543.42 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109425799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).