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

C21H32F2IN3O3 — CID 109448866

IUPACN-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccc(OC(F)F)c1)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C21H31F2N3O3.HI/c1-24-21(25-14-16-5-4-7-18(13-16)29-20(22)23)26-10-8-17(9-11-26)28-15-19-6-2-3-12-27-19;/h4-5,7,13,17,19-20H,2-3,6,8-12,14-15H2,1H3,(H,24,25);1H
InChIKeyUSSRFSOGBSDNGS-UHFFFAOYSA-N
MW539.41 g/mol
LogP4.03
Rot. Bonds7

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

N-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (PubChem CID 109448866) has the molecular formula C21H32F2IN3O3 and a molecular weight of 539.41 g/mol. Its IUPAC name is N-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
PubChem CID109448866
Molecular FormulaC21H32F2IN3O3
Molecular Weight539.41 g/mol
Exact Mass539.15
IUPAC NameN-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccc(OC(F)F)c1)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C21H31F2N3O3.HI/c1-24-21(25-14-16-5-4-7-18(13-16)29-20(22)23)26-10-8-17(9-11-26)28-15-19-6-2-3-12-27-19;/h4-5,7,13,17,19-20H,2-3,6,8-12,14-15H2,1H3,(H,24,25);1H
InChIKeyUSSRFSOGBSDNGS-UHFFFAOYSA-N
XLogP4.03
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.41
LogP ≤ 54.03
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 109447206
N-[[3-(3-methoxypropoxy)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109446640
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-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449795
N'-methyl-4-(oxan-2-ylmethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 109450145
N'-methyl-4-(oxan-2-ylmethoxy)-N-[(3-sulfamoylphenyl)methyl]piperidine-1-carboximidamide
CID 109446893
3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]-N-propylbenzamide
CID 109449779
N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447415
N-[3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide
CID 109447915
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

Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (CID 109448866) is N-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is C/N=C(\NCc1cccc(OC(F)F)c1)N1CCC(OCC2CCCCO2)CC1.I.
What is the InChIKey of N-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The InChIKey is USSRFSOGBSDNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F2N3O3.HI/c1-24-21(25-14-16-5-4-7-18(13-16)29-20(22)23)26-10-8-17(9-11-26)28-15-19-6-2-3-12-27-19;/h4-5,7,13,17,19-20H,2-3,6,8-12,14-15H2,1H3,(H,24,25);1H.
What are the key properties of N-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
N-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 539.41 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109448866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).