N-[2-(2,6-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide

C21H25F2N3O — CID 109428101

IUPACN-[2-(2,6-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
SMILESC/N=C(\NCCc1c(F)cccc1F)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C21H25F2N3O/c1-24-21(25-13-10-18-19(22)8-5-9-20(18)23)26-14-11-17(12-15-26)27-16-6-3-2-4-7-16/h2-9,17H,10-15H2,1H3,(H,24,25)
InChIKeyDJNZJLKCTSTWBQ-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.63
Rot. Bonds5

About N-[2-(2,6-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide

N-[2-(2,6-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide (PubChem CID 109428101) has the molecular formula C21H25F2N3O and a molecular weight of 373.45 g/mol. Its IUPAC name is N-[2-(2,6-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(2,6-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
PubChem CID109428101
Molecular FormulaC21H25F2N3O
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC NameN-[2-(2,6-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
SMILESC/N=C(\NCCc1c(F)cccc1F)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C21H25F2N3O/c1-24-21(25-13-10-18-19(22)8-5-9-20(18)23)26-14-11-17(12-15-26)27-16-6-3-2-4-7-16/h2-9,17H,10-15H2,1H3,(H,24,25)
InChIKeyDJNZJLKCTSTWBQ-UHFFFAOYSA-N
XLogP3.63
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.63
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'}

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Related Compounds

N-[2-(3,5-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427778
N-[2-(2,5-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426655
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-[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-N-(3-methylbutyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425993
N-(2,2-difluoroethyl)-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426691
3-fluoro-4-methyl-N-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109426327
N'-methyl-N-(2-methylsulfonylethyl)-4-phenoxypiperidine-1-carboximidamide
CID 109425492
N'-methyl-N-(4-methylpentyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426779

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide?
The IUPAC name of N-[2-(2,6-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide (CID 109428101) is N-[2-(2,6-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide.
What is the SMILES notation for N-[2-(2,6-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide?
The canonical SMILES for N-[2-(2,6-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide is C/N=C(\NCCc1c(F)cccc1F)N1CCC(Oc2ccccc2)CC1.
What is the InChIKey of N-[2-(2,6-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide?
The InChIKey is DJNZJLKCTSTWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O/c1-24-21(25-13-10-18-19(22)8-5-9-20(18)23)26-14-11-17(12-15-26)27-16-6-3-2-4-7-16/h2-9,17H,10-15H2,1H3,(H,24,25).
What are the key properties of N-[2-(2,6-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide?
N-[2-(2,6-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide has a molecular weight of 373.45 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide is sourced from PubChem (CID 109428101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).