N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide

C20H31FIN3O — CID 111143979

IUPACN-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC1(c2ccc(F)cc2)CCOCC1)N1CCCC(C)C1.I
InChIInChI=1S/C20H30FN3O.HI/c1-16-4-3-11-24(14-16)19(22-2)23-15-20(9-12-25-13-10-20)17-5-7-18(21)8-6-17;/h5-8,16H,3-4,9-15H2,1-2H3,(H,22,23);1H
InChIKeyIVJQEZIXBBZJOD-UHFFFAOYSA-N
MW475.39 g/mol
LogP3.80
Rot. Bonds3

About N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide

N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111143979) has the molecular formula C20H31FIN3O and a molecular weight of 475.39 g/mol. Its IUPAC name is N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111143979
Molecular FormulaC20H31FIN3O
Molecular Weight475.39 g/mol
Exact Mass475.15
IUPAC NameN-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC1(c2ccc(F)cc2)CCOCC1)N1CCCC(C)C1.I
InChIInChI=1S/C20H30FN3O.HI/c1-16-4-3-11-24(14-16)19(22-2)23-15-20(9-12-25-13-10-20)17-5-7-18(21)8-6-17;/h5-8,16H,3-4,9-15H2,1-2H3,(H,22,23);1H
InChIKeyIVJQEZIXBBZJOD-UHFFFAOYSA-N
XLogP3.80
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111145525
N',3-dimethyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111510801
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210174
ethyl 1-[N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155122
4-benzyl-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 110959505
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263106
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387781
N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734554
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine
CID 111124119
N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442602
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263107
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 110934578

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide (CID 111143979) is N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide is C/N=C(/NCC1(c2ccc(F)cc2)CCOCC1)N1CCCC(C)C1.I.
What is the InChIKey of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is IVJQEZIXBBZJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3O.HI/c1-16-4-3-11-24(14-16)19(22-2)23-15-20(9-12-25-13-10-20)17-5-7-18(21)8-6-17;/h5-8,16H,3-4,9-15H2,1-2H3,(H,22,23);1H.
What are the key properties of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide?
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 475.39 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111143979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).