N-[2-(3,5-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide

C21H26F2IN3O — CID 109427778

IUPACN-[2-(3,5-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1cc(F)cc(F)c1)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C21H25F2N3O.HI/c1-24-21(25-10-7-16-13-17(22)15-18(23)14-16)26-11-8-20(9-12-26)27-19-5-3-2-4-6-19;/h2-6,13-15,20H,7-12H2,1H3,(H,24,25);1H
InChIKeyULCPLGYOYNWLCN-UHFFFAOYSA-N
MW501.36 g/mol
LogP4.24
Rot. Bonds5

About N-[2-(3,5-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide

N-[2-(3,5-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide (PubChem CID 109427778) has the molecular formula C21H26F2IN3O and a molecular weight of 501.36 g/mol. Its IUPAC name is N-[2-(3,5-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(3,5-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
PubChem CID109427778
Molecular FormulaC21H26F2IN3O
Molecular Weight501.36 g/mol
Exact Mass501.11
IUPAC NameN-[2-(3,5-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1cc(F)cc(F)c1)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C21H25F2N3O.HI/c1-24-21(25-10-7-16-13-17(22)15-18(23)14-16)26-11-8-20(9-12-26)27-19-5-3-2-4-6-19;/h2-6,13-15,20H,7-12H2,1H3,(H,24,25);1H
InChIKeyULCPLGYOYNWLCN-UHFFFAOYSA-N
XLogP4.24
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.36
LogP ≤ 54.24
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-[2-(2,5-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426655
N-[2-(2,6-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109428101
N'-methyl-4-phenoxy-N-(3-phenylpropyl)piperidine-1-carboximidamide
CID 109427767
N-(3-fluoropropyl)-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425403
N'-methyl-N-[2-(2-methylphenyl)ethyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425405
N'-methyl-4-phenoxy-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 109426393
N'-methyl-N-(3-methylbutyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425993
N-(2,2-difluoroethyl)-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426691
N-[3-(dimethylamino)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427771
N'-methyl-4-phenoxy-N-(2-pyridin-2-ylethyl)piperidine-1-carboximidamide
CID 109428079
N'-methyl-4-phenoxy-N-(2-phenylmethoxyethyl)piperidine-1-carboximidamide
CID 109427995
N'-methyl-N-(2-methylsulfonylethyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425491

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(3,5-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide (CID 109427778) is N-[2-(3,5-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(3,5-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(3,5-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide is C/N=C(\NCCc1cc(F)cc(F)c1)N1CCC(Oc2ccccc2)CC1.I.
What is the InChIKey of N-[2-(3,5-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The InChIKey is ULCPLGYOYNWLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O.HI/c1-24-21(25-10-7-16-13-17(22)15-18(23)14-16)26-11-8-20(9-12-26)27-19-5-3-2-4-6-19;/h2-6,13-15,20H,7-12H2,1H3,(H,24,25);1H.
What are the key properties of N-[2-(3,5-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
N-[2-(3,5-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide has a molecular weight of 501.36 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109427778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).