N'-methyl-4-(oxan-2-ylmethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide

C21H31F3IN3O2 — CID 109450144

IUPACN'-methyl-4-(oxan-2-ylmethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1cccc(C(F)(F)F)c1)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C21H30F3N3O2.HI/c1-25-20(26-14-16-5-4-6-17(13-16)21(22,23)24)27-10-8-18(9-11-27)29-15-19-7-2-3-12-28-19;/h4-6,13,18-19H,2-3,7-12,14-15H2,1H3,(H,25,26);1H
InChIKeyJCNUSWWRKAIGHL-UHFFFAOYSA-N
MW541.40 g/mol
LogP4.45
Rot. Bonds5

About N'-methyl-4-(oxan-2-ylmethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide

N'-methyl-4-(oxan-2-ylmethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 109450144) has the molecular formula C21H31F3IN3O2 and a molecular weight of 541.40 g/mol. Its IUPAC name is N'-methyl-4-(oxan-2-ylmethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-4-(oxan-2-ylmethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID109450144
Molecular FormulaC21H31F3IN3O2
Molecular Weight541.40 g/mol
Exact Mass541.14
IUPAC NameN'-methyl-4-(oxan-2-ylmethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1cccc(C(F)(F)F)c1)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C21H30F3N3O2.HI/c1-25-20(26-14-16-5-4-6-17(13-16)21(22,23)24)27-10-8-18(9-11-27)29-15-19-7-2-3-12-28-19;/h4-6,13,18-19H,2-3,7-12,14-15H2,1H3,(H,25,26);1H
InChIKeyJCNUSWWRKAIGHL-UHFFFAOYSA-N
XLogP4.45
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.40
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'-methyl-4-(oxan-2-ylmethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 109450145
N-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448866
3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 109447434
N'-methyl-4-(oxan-2-ylmethoxy)-N-[(3-sulfamoylphenyl)methyl]piperidine-1-carboximidamide
CID 109446893
N-[[3-(3-methoxypropoxy)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109446640
N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447415
2-[3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 109447206
3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]-N-propylbenzamide
CID 109449779
N'-methyl-N-[(4-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450151
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109450204
N-[(4-ethoxy-3-fluorophenyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449174
N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboximidamide;hydroiodide
CID 109449352

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(oxan-2-ylmethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-4-(oxan-2-ylmethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide (CID 109450144) is N'-methyl-4-(oxan-2-ylmethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-4-(oxan-2-ylmethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-4-(oxan-2-ylmethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1cccc(C(F)(F)F)c1)N1CCC(OCC2CCCCO2)CC1.I.
What is the InChIKey of N'-methyl-4-(oxan-2-ylmethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is JCNUSWWRKAIGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N3O2.HI/c1-25-20(26-14-16-5-4-6-17(13-16)21(22,23)24)27-10-8-18(9-11-27)29-15-19-7-2-3-12-28-19;/h4-6,13,18-19H,2-3,7-12,14-15H2,1H3,(H,25,26);1H.
What are the key properties of N'-methyl-4-(oxan-2-ylmethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
N'-methyl-4-(oxan-2-ylmethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 541.40 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(oxan-2-ylmethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109450144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).