N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

C23H37FIN3O3 — CID 109449452

IUPACN-ethyl-N'-[2-(4-fluorophenoxy)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1ccc(F)cc1)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C23H36FN3O3.HI/c1-3-25-23(26-16-18(2)30-21-9-7-19(24)8-10-21)27-13-11-20(12-14-27)29-17-22-6-4-5-15-28-22;/h7-10,18,20,22H,3-6,11-17H2,1-2H3,(H,25,26);1H
InChIKeyUCGCFWNFBVTSKL-UHFFFAOYSA-N
MW549.47 g/mol
LogP4.23
Rot. Bonds8

About N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (PubChem CID 109449452) has the molecular formula C23H37FIN3O3 and a molecular weight of 549.47 g/mol. Its IUPAC name is N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(4-fluorophenoxy)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
PubChem CID109449452
Molecular FormulaC23H37FIN3O3
Molecular Weight549.47 g/mol
Exact Mass549.19
IUPAC NameN-ethyl-N'-[2-(4-fluorophenoxy)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1ccc(F)cc1)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C23H36FN3O3.HI/c1-3-25-23(26-16-18(2)30-21-9-7-19(24)8-10-21)27-13-11-20(12-14-27)29-17-22-6-4-5-15-28-22;/h7-10,18,20,22H,3-6,11-17H2,1-2H3,(H,25,26);1H
InChIKeyUCGCFWNFBVTSKL-UHFFFAOYSA-N
XLogP4.23
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.47
LogP ≤ 54.23
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'}, {'alert_name': 'iodine', '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-(3-methoxyphenoxy)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447551
N-ethyl-N'-[2-(4-fluorophenyl)-2-methoxyethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448471
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'-methyl-4-(oxan-2-ylmethoxy)-N-(2-phenoxypropyl)piperidine-1-carboximidamide;hydroiodide
CID 109447736
N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447015
N'-[2-(3,4-difluorophenoxy)ethyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448474
N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449830
N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449510
N-ethyl-N'-[2-(4-methylphenyl)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449430
N-ethyl-N'-[(4-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109450326

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (CID 109449452) is N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(C)Oc1ccc(F)cc1)N1CCC(OCC2CCCCO2)CC1.I.
What is the InChIKey of N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The InChIKey is UCGCFWNFBVTSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36FN3O3.HI/c1-3-25-23(26-16-18(2)30-21-9-7-19(24)8-10-21)27-13-11-20(12-14-27)29-17-22-6-4-5-15-28-22;/h7-10,18,20,22H,3-6,11-17H2,1-2H3,(H,25,26);1H.
What are the key properties of N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 549.47 g/mol, XLogP of 4.23, 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-fluorophenoxy)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109449452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).