N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide

C22H34FN3O3 — CID 109447139

IUPACN-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESCCN/C(=N\CC(O)c1ccc(F)cc1)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C22H34FN3O3/c1-2-24-22(25-15-21(27)17-6-8-18(23)9-7-17)26-12-10-19(11-13-26)29-16-20-5-3-4-14-28-20/h6-9,19-21,27H,2-5,10-16H2,1H3,(H,24,25)
InChIKeyOSFRPPDJOFLRHR-UHFFFAOYSA-N
MW407.53 g/mol
LogP2.87
Rot. Bonds7

About N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide

N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (PubChem CID 109447139) has the molecular formula C22H34FN3O3 and a molecular weight of 407.53 g/mol. Its IUPAC name is N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
PubChem CID109447139
Molecular FormulaC22H34FN3O3
Molecular Weight407.53 g/mol
Exact Mass407.26
IUPAC NameN-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESCCN/C(=N\CC(O)c1ccc(F)cc1)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C22H34FN3O3/c1-2-24-22(25-15-21(27)17-6-8-18(23)9-7-17)26-12-10-19(11-13-26)29-16-20-5-3-4-14-28-20/h6-9,19-21,27H,2-5,10-16H2,1H3,(H,24,25)
InChIKeyOSFRPPDJOFLRHR-UHFFFAOYSA-N
XLogP2.87
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 52.87
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'}

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Related Compounds

N-ethyl-N'-[2-(4-fluorophenyl)-2-methoxyethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448471
N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449452
N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109450352
2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 109449560
N-ethyl-N'-[2-(4-ethylphenyl)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450239
N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109446903
N-ethyl-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450241
N-ethyl-N'-(2-hydroxyethyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448641
N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449510
N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447551
N-ethyl-N'-[2-(4-methylphenyl)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449430
N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447566

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (CID 109447139) is N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is CCN/C(=N\CC(O)c1ccc(F)cc1)N1CCC(OCC2CCCCO2)CC1.
What is the InChIKey of N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The InChIKey is OSFRPPDJOFLRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FN3O3/c1-2-24-22(25-15-21(27)17-6-8-18(23)9-7-17)26-12-10-19(11-13-26)29-16-20-5-3-4-14-28-20/h6-9,19-21,27H,2-5,10-16H2,1H3,(H,24,25).
What are the key properties of N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide has a molecular weight of 407.53 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is sourced from PubChem (CID 109447139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).