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

C23H36FN3O3 — CID 109448471

IUPACN-ethyl-N'-[2-(4-fluorophenyl)-2-methoxyethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESCCN/C(=N\CC(OC)c1ccc(F)cc1)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C23H36FN3O3/c1-3-25-23(26-16-22(28-2)18-7-9-19(24)10-8-18)27-13-11-20(12-14-27)30-17-21-6-4-5-15-29-21/h7-10,20-22H,3-6,11-17H2,1-2H3,(H,25,26)
InChIKeyAVOBBKACOOOWKZ-UHFFFAOYSA-N
MW421.56 g/mol
LogP3.53
Rot. Bonds8

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

N-ethyl-N'-[2-(4-fluorophenyl)-2-methoxyethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (PubChem CID 109448471) has the molecular formula C23H36FN3O3 and a molecular weight of 421.56 g/mol. Its IUPAC name is N-ethyl-N'-[2-(4-fluorophenyl)-2-methoxyethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(4-fluorophenyl)-2-methoxyethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
PubChem CID109448471
Molecular FormulaC23H36FN3O3
Molecular Weight421.56 g/mol
Exact Mass421.27
IUPAC NameN-ethyl-N'-[2-(4-fluorophenyl)-2-methoxyethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESCCN/C(=N\CC(OC)c1ccc(F)cc1)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C23H36FN3O3/c1-3-25-23(26-16-22(28-2)18-7-9-19(24)10-8-18)27-13-11-20(12-14-27)30-17-21-6-4-5-15-29-21/h7-10,20-22H,3-6,11-17H2,1-2H3,(H,25,26)
InChIKeyAVOBBKACOOOWKZ-UHFFFAOYSA-N
XLogP3.53
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 53.53
H-Bond Donors ≤ 51
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-hydroxyethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447139
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-(3-methoxyphenoxy)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447551
N-ethyl-N'-[2-(4-ethylphenyl)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450239
N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447015
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'-(3-cyclopentyloxypropyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449097
N-ethyl-4-(oxan-2-ylmethoxy)-N'-(5,5,5-trifluoropentyl)piperidine-1-carboximidamide
CID 109447481
N-ethyl-N'-(2-hydroxyethyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448641

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(4-fluorophenyl)-2-methoxyethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(4-fluorophenyl)-2-methoxyethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (CID 109448471) is N-ethyl-N'-[2-(4-fluorophenyl)-2-methoxyethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(4-fluorophenyl)-2-methoxyethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(4-fluorophenyl)-2-methoxyethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is CCN/C(=N\CC(OC)c1ccc(F)cc1)N1CCC(OCC2CCCCO2)CC1.
What is the InChIKey of N-ethyl-N'-[2-(4-fluorophenyl)-2-methoxyethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The InChIKey is AVOBBKACOOOWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36FN3O3/c1-3-25-23(26-16-22(28-2)18-7-9-19(24)10-8-18)27-13-11-20(12-14-27)30-17-21-6-4-5-15-29-21/h7-10,20-22H,3-6,11-17H2,1-2H3,(H,25,26).
What are the key properties of N-ethyl-N'-[2-(4-fluorophenyl)-2-methoxyethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
N-ethyl-N'-[2-(4-fluorophenyl)-2-methoxyethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide has a molecular weight of 421.56 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(4-fluorophenyl)-2-methoxyethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is sourced from PubChem (CID 109448471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).