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

C20H31FIN3O — CID 111210174

IUPACN-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC1(c2cccc(F)c2)CCOCC1)N1CCC(C)CC1.I
InChIInChI=1S/C20H30FN3O.HI/c1-16-6-10-24(11-7-16)19(22-2)23-15-20(8-12-25-13-9-20)17-4-3-5-18(21)14-17;/h3-5,14,16H,6-13,15H2,1-2H3,(H,22,23);1H
InChIKeyBMNUBHBDAOTRPT-UHFFFAOYSA-N
MW475.39 g/mol
LogP3.80
Rot. Bonds3

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

N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111210174) has the molecular formula C20H31FIN3O and a molecular weight of 475.39 g/mol. Its IUPAC name is N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111210174
Molecular FormulaC20H31FIN3O
Molecular Weight475.39 g/mol
Exact Mass475.15
IUPAC NameN-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC1(c2cccc(F)c2)CCOCC1)N1CCC(C)CC1.I
InChIInChI=1S/C20H30FN3O.HI/c1-16-6-10-24(11-7-16)19(22-2)23-15-20(8-12-25-13-9-20)17-4-3-5-18(21)14-17;/h3-5,14,16H,6-13,15H2,1-2H3,(H,22,23);1H
InChIKeyBMNUBHBDAOTRPT-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-(3-fluorophenyl)oxan-4-yl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111185568
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111143979
methyl 1-[N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252949
1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225762
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(4-methylcyclohexylidene)acetamide
CID 86952712
N'-methyl-4-phenoxy-N-[(4-phenyloxan-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109427728
1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474784
N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377636
1-(2-ethylbutyl)-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111890909
ethyl 1-[N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155122
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2,2-dimethylpropanamide
CID 47071322
N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111209789

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide (CID 111210174) is N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide is C/N=C(/NCC1(c2cccc(F)c2)CCOCC1)N1CCC(C)CC1.I.
What is the InChIKey of N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is BMNUBHBDAOTRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3O.HI/c1-16-6-10-24(11-7-16)19(22-2)23-15-20(8-12-25-13-9-20)17-4-3-5-18(21)14-17;/h3-5,14,16H,6-13,15H2,1-2H3,(H,22,23);1H.
What are the key properties of N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide?
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-N',4-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-(3-fluorophenyl)oxan-4-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111210174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).