N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide

C22H39F3N4O2 — CID 109447191

IUPACN'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide
SMILESC/N=C(\NCCC1CCN(CC(F)(F)F)CC1)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C22H39F3N4O2/c1-26-21(27-10-5-18-6-11-28(12-7-18)17-22(23,24)25)29-13-8-19(9-14-29)31-16-20-4-2-3-15-30-20/h18-20H,2-17H2,1H3,(H,26,27)
InChIKeyDDCGYTYWNZRDIY-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.28
Rot. Bonds7

About N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide

N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide (PubChem CID 109447191) has the molecular formula C22H39F3N4O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide
PubChem CID109447191
Molecular FormulaC22H39F3N4O2
Molecular Weight448.57 g/mol
Exact Mass448.30
IUPAC NameN'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide
SMILESC/N=C(\NCCC1CCN(CC(F)(F)F)CC1)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C22H39F3N4O2/c1-26-21(27-10-5-18-6-11-28(12-7-18)17-22(23,24)25)29-13-8-19(9-14-29)31-16-20-4-2-3-15-30-20/h18-20H,2-17H2,1H3,(H,26,27)
InChIKeyDDCGYTYWNZRDIY-UHFFFAOYSA-N
XLogP3.28
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448407
N-[3-(cyclopropylmethoxy)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447330
N-(5,5-dimethylhexyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109446797
N-[2-[di(propan-2-yl)amino]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447389
N-(2,2-difluoroethyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448276
tert-butyl N-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109449672
N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448903
N-[2-(3,5-difluorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449754
N'-methyl-4-(oxan-2-ylmethoxy)-N-prop-2-ynylpiperidine-1-carboximidamide
CID 109447385
N-[2-[cyclohexyl(methyl)amino]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447947
N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboximidamide;hydroiodide
CID 109449352
N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448411

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide?
The IUPAC name of N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide (CID 109447191) is N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide is C/N=C(\NCCC1CCN(CC(F)(F)F)CC1)N1CCC(OCC2CCCCO2)CC1.
What is the InChIKey of N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide?
The InChIKey is DDCGYTYWNZRDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39F3N4O2/c1-26-21(27-10-5-18-6-11-28(12-7-18)17-22(23,24)25)29-13-8-19(9-14-29)31-16-20-4-2-3-15-30-20/h18-20H,2-17H2,1H3,(H,26,27).
What are the key properties of N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide?
N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide has a molecular weight of 448.57 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide is sourced from PubChem (CID 109447191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).