N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide

C22H33F2N3O4 — CID 109449795

IUPACN-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESC/N=C(/NCc1ccc(OC)c(OC(F)F)c1)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C22H33F2N3O4/c1-25-22(26-14-16-6-7-19(28-2)20(13-16)31-21(23)24)27-10-8-17(9-11-27)30-15-18-5-3-4-12-29-18/h6-7,13,17-18,21H,3-5,8-12,14-15H2,1-2H3,(H,25,26)
InChIKeyIQTDRFHQPMEBSM-UHFFFAOYSA-N
MW441.52 g/mol
LogP3.42
Rot. Bonds8

About N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide

N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (PubChem CID 109449795) has the molecular formula C22H33F2N3O4 and a molecular weight of 441.52 g/mol. Its IUPAC name is N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
PubChem CID109449795
Molecular FormulaC22H33F2N3O4
Molecular Weight441.52 g/mol
Exact Mass441.24
IUPAC NameN-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESC/N=C(/NCc1ccc(OC)c(OC(F)F)c1)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C22H33F2N3O4/c1-25-22(26-14-16-6-7-19(28-2)20(13-16)31-21(23)24)27-10-8-17(9-11-27)30-15-18-5-3-4-12-29-18/h6-7,13,17-18,21H,3-5,8-12,14-15H2,1-2H3,(H,25,26)
InChIKeyIQTDRFHQPMEBSM-UHFFFAOYSA-N
XLogP3.42
TPSA64.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448866
N-[(4-ethoxy-3-fluorophenyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449174
N-[(4-ethoxy-3-methylphenyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447735
N'-methyl-N-[(4-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450151
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301127
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301126
N'-methyl-4-(oxan-2-ylmethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 109450145
N'-methyl-4-(oxan-2-ylmethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 109450144
3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 109447434
N-[(2,5-difluorophenyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448780
N'-methyl-N-[(4-nitrophenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449733
N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448427

Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The IUPAC name of N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (CID 109449795) is N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.
What is the SMILES notation for N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The canonical SMILES for N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is C/N=C(/NCc1ccc(OC)c(OC(F)F)c1)N1CCC(OCC2CCCCO2)CC1.
What is the InChIKey of N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The InChIKey is IQTDRFHQPMEBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F2N3O4/c1-25-22(26-14-16-6-7-19(28-2)20(13-16)31-21(23)24)27-10-8-17(9-11-27)30-15-18-5-3-4-12-29-18/h6-7,13,17-18,21H,3-5,8-12,14-15H2,1-2H3,(H,25,26).
What are the key properties of N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide has a molecular weight of 441.52 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is sourced from PubChem (CID 109449795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).