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

C22H28F2IN3O — CID 109428018

IUPACN-[2-(3,4-difluorophenyl)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC(C)c1ccc(F)c(F)c1)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C22H27F2N3O.HI/c1-16(17-8-9-20(23)21(24)14-17)15-26-22(25-2)27-12-10-19(11-13-27)28-18-6-4-3-5-7-18;/h3-9,14,16,19H,10-13,15H2,1-2H3,(H,25,26);1H
InChIKeySTNHLENNOBYWHZ-UHFFFAOYSA-N
MW515.39 g/mol
LogP4.81
Rot. Bonds5

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

N-[2-(3,4-difluorophenyl)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide (PubChem CID 109428018) has the molecular formula C22H28F2IN3O and a molecular weight of 515.39 g/mol. Its IUPAC name is N-[2-(3,4-difluorophenyl)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(3,4-difluorophenyl)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
PubChem CID109428018
Molecular FormulaC22H28F2IN3O
Molecular Weight515.39 g/mol
Exact Mass515.12
IUPAC NameN-[2-(3,4-difluorophenyl)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC(C)c1ccc(F)c(F)c1)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C22H27F2N3O.HI/c1-16(17-8-9-20(23)21(24)14-17)15-26-22(25-2)27-12-10-19(11-13-27)28-18-6-4-3-5-7-18;/h3-9,14,16,19H,10-13,15H2,1-2H3,(H,25,26);1H
InChIKeySTNHLENNOBYWHZ-UHFFFAOYSA-N
XLogP4.81
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.39
LogP ≤ 54.81
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-difluoroethyl)-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426691
ethyl 1-[N-[2-(3,4-difluorophenyl)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111500120
N-[2-(dimethylamino)-2-phenylethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427759
N'-methyl-N-(3-methylbutyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425993
N-[2-(2,5-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426655
4-ethoxy-N'-methyl-N-(2-phenylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111958540
N'-methyl-N-(4-methylpentyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426779
N-[2-(3,5-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427778
N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-phenoxypiperidine-1-carboximidamide
CID 109427395
N-(3-fluoropropyl)-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425403
N-[2-(2,6-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109428101
N'-methyl-N-(2-methylsulfonylethyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425491

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-difluorophenyl)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(3,4-difluorophenyl)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide (CID 109428018) is N-[2-(3,4-difluorophenyl)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(3,4-difluorophenyl)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(3,4-difluorophenyl)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide is C/N=C(/NCC(C)c1ccc(F)c(F)c1)N1CCC(Oc2ccccc2)CC1.I.
What is the InChIKey of N-[2-(3,4-difluorophenyl)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The InChIKey is STNHLENNOBYWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O.HI/c1-16(17-8-9-20(23)21(24)14-17)15-26-22(25-2)27-12-10-19(11-13-27)28-18-6-4-3-5-7-18;/h3-9,14,16,19H,10-13,15H2,1-2H3,(H,25,26);1H.
What are the key properties of N-[2-(3,4-difluorophenyl)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
N-[2-(3,4-difluorophenyl)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide has a molecular weight of 515.39 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-difluorophenyl)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109428018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).