N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide

C21H33FIN3O — CID 111209789

IUPACN-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc(F)cc2)CCOCC1)N1CCC(C)CC1.I
InChIInChI=1S/C21H32FN3O.HI/c1-3-23-20(25-12-8-17(2)9-13-25)24-16-21(10-14-26-15-11-21)18-4-6-19(22)7-5-18;/h4-7,17H,3,8-16H2,1-2H3,(H,23,24);1H
InChIKeyALDAENRPAYHMCR-UHFFFAOYSA-N
MW489.42 g/mol
LogP4.19
Rot. Bonds4

About N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111209789) has the molecular formula C21H33FIN3O and a molecular weight of 489.42 g/mol. Its IUPAC name is N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111209789
Molecular FormulaC21H33FIN3O
Molecular Weight489.42 g/mol
Exact Mass489.17
IUPAC NameN-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc(F)cc2)CCOCC1)N1CCC(C)CC1.I
InChIInChI=1S/C21H32FN3O.HI/c1-3-23-20(25-12-8-17(2)9-13-25)24-16-21(10-14-26-15-11-21)18-4-6-19(22)7-5-18;/h4-7,17H,3,8-16H2,1-2H3,(H,23,24);1H
InChIKeyALDAENRPAYHMCR-UHFFFAOYSA-N
XLogP4.19
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.42
LogP ≤ 54.19
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-ethyl-4-methyl-N'-[(4-phenyloxan-4-yl)methyl]piperidine-1-carboximidamide
CID 111212175
4-acetyl-N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide
CID 110962375
N-ethyl-N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727672
N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111145787
N-ethyl-N'-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111737817
ethyl 1-[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993089
4-acetyl-N-ethyl-N'-[[1-(4-fluorophenyl)cyclopentyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963700
N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-methylpiperidine-1-carboximidamide
CID 111145788
N-ethyl-N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302768
ethyl 1-[N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157518
N-ethyl-3-phenyl-N'-[(4-phenyloxan-4-yl)methyl]pyrrolidine-1-carboximidamide
CID 111723771
N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144227

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide (CID 111209789) is N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1(c2ccc(F)cc2)CCOCC1)N1CCC(C)CC1.I.
What is the InChIKey of N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is ALDAENRPAYHMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN3O.HI/c1-3-23-20(25-12-8-17(2)9-13-25)24-16-21(10-14-26-15-11-21)18-4-6-19(22)7-5-18;/h4-7,17H,3,8-16H2,1-2H3,(H,23,24);1H.
What are the key properties of N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 489.42 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111209789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).