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

C23H37FIN3O3 — CID 109448804

IUPACN-[4-(4-fluorophenoxy)butyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCOc1ccc(F)cc1)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C23H36FN3O3.HI/c1-25-23(26-13-3-5-17-28-20-9-7-19(24)8-10-20)27-14-11-21(12-15-27)30-18-22-6-2-4-16-29-22;/h7-10,21-22H,2-6,11-18H2,1H3,(H,25,26);1H
InChIKeyAAQFNNOEPYUZDQ-UHFFFAOYSA-N
MW549.47 g/mol
LogP4.23
Rot. Bonds9

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

N-[4-(4-fluorophenoxy)butyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (PubChem CID 109448804) has the molecular formula C23H37FIN3O3 and a molecular weight of 549.47 g/mol. Its IUPAC name is N-[4-(4-fluorophenoxy)butyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[4-(4-fluorophenoxy)butyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
PubChem CID109448804
Molecular FormulaC23H37FIN3O3
Molecular Weight549.47 g/mol
Exact Mass549.19
IUPAC NameN-[4-(4-fluorophenoxy)butyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCOc1ccc(F)cc1)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C23H36FN3O3.HI/c1-25-23(26-13-3-5-17-28-20-9-7-19(24)8-10-20)27-14-11-21(12-15-27)30-18-22-6-2-4-16-29-22;/h7-10,21-22H,2-6,11-18H2,1H3,(H,25,26);1H
InChIKeyAAQFNNOEPYUZDQ-UHFFFAOYSA-N
XLogP4.23
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboximidamide;hydroiodide
CID 109449352
N-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447188
4-ethoxy-N-[4-(4-fluorophenoxy)butyl]-N'-methylpiperidine-1-carboximidamide
CID 111958249
N-[3-(2,6-dimethylphenoxy)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447451
N'-methyl-4-(oxan-2-ylmethoxy)-N-(4-phenylmethoxybutyl)piperidine-1-carboximidamide;hydroiodide
CID 109447896
N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447975
N-[3-(cyclopropylmethoxy)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447330
N-[2-(3,5-difluorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449754
N'-methyl-N-[2-(2-methylphenoxy)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447795
N'-methyl-4-(oxan-2-ylmethoxy)-N-(3-phenylsulfanylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 109448364
N-[(2,5-difluorophenyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448780
N-(5,5-dimethylhexyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109446797

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenoxy)butyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[4-(4-fluorophenoxy)butyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (CID 109448804) is N-[4-(4-fluorophenoxy)butyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[4-(4-fluorophenoxy)butyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[4-(4-fluorophenoxy)butyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is C/N=C(\NCCCCOc1ccc(F)cc1)N1CCC(OCC2CCCCO2)CC1.I.
What is the InChIKey of N-[4-(4-fluorophenoxy)butyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The InChIKey is AAQFNNOEPYUZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36FN3O3.HI/c1-25-23(26-13-3-5-17-28-20-9-7-19(24)8-10-20)27-14-11-21(12-15-27)30-18-22-6-2-4-16-29-22;/h7-10,21-22H,2-6,11-18H2,1H3,(H,25,26);1H.
What are the key properties of N-[4-(4-fluorophenoxy)butyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
N-[4-(4-fluorophenoxy)butyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 549.47 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenoxy)butyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109448804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).