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

C20H32N4O4S — CID 109446893

IUPACN'-methyl-4-(oxan-2-ylmethoxy)-N-[(3-sulfamoylphenyl)methyl]piperidine-1-carboximidamide
SMILESC/N=C(/NCc1cccc(S(N)(=O)=O)c1)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C20H32N4O4S/c1-22-20(23-14-16-5-4-7-19(13-16)29(21,25)26)24-10-8-17(9-11-24)28-15-18-6-2-3-12-27-18/h4-5,7,13,17-18H,2-3,6,8-12,14-15H2,1H3,(H,22,23)(H2,21,25,26)
InChIKeyVQYQVFQHOBMEMG-UHFFFAOYSA-N
MW424.57 g/mol
LogP1.46
Rot. Bonds6

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

N'-methyl-4-(oxan-2-ylmethoxy)-N-[(3-sulfamoylphenyl)methyl]piperidine-1-carboximidamide (PubChem CID 109446893) has the molecular formula C20H32N4O4S and a molecular weight of 424.57 g/mol. Its IUPAC name is N'-methyl-4-(oxan-2-ylmethoxy)-N-[(3-sulfamoylphenyl)methyl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-(oxan-2-ylmethoxy)-N-[(3-sulfamoylphenyl)methyl]piperidine-1-carboximidamide
PubChem CID109446893
Molecular FormulaC20H32N4O4S
Molecular Weight424.57 g/mol
Exact Mass424.21
IUPAC NameN'-methyl-4-(oxan-2-ylmethoxy)-N-[(3-sulfamoylphenyl)methyl]piperidine-1-carboximidamide
SMILESC/N=C(/NCc1cccc(S(N)(=O)=O)c1)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C20H32N4O4S/c1-22-20(23-14-16-5-4-7-19(13-16)29(21,25)26)24-10-8-17(9-11-24)28-15-18-6-2-3-12-27-18/h4-5,7,13,17-18H,2-3,6,8-12,14-15H2,1H3,(H,22,23)(H2,21,25,26)
InChIKeyVQYQVFQHOBMEMG-UHFFFAOYSA-N
XLogP1.46
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 51.46
H-Bond Donors ≤ 52
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

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-(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
2-[3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 109447206
N'-methyl-N-[(4-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450151
3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]-N-propylbenzamide
CID 109449779
N-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448866
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-[[3-(3-methoxypropoxy)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109446640
N'-methyl-N-(naphthalen-1-ylmethyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448727
N',4-dimethyl-N-[(3-sulfamoylphenyl)methyl]piperidine-1-carboximidamide
CID 111210601

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(oxan-2-ylmethoxy)-N-[(3-sulfamoylphenyl)methyl]piperidine-1-carboximidamide?
The IUPAC name of N'-methyl-4-(oxan-2-ylmethoxy)-N-[(3-sulfamoylphenyl)methyl]piperidine-1-carboximidamide (CID 109446893) is N'-methyl-4-(oxan-2-ylmethoxy)-N-[(3-sulfamoylphenyl)methyl]piperidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-(oxan-2-ylmethoxy)-N-[(3-sulfamoylphenyl)methyl]piperidine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-(oxan-2-ylmethoxy)-N-[(3-sulfamoylphenyl)methyl]piperidine-1-carboximidamide is C/N=C(/NCc1cccc(S(N)(=O)=O)c1)N1CCC(OCC2CCCCO2)CC1.
What is the InChIKey of N'-methyl-4-(oxan-2-ylmethoxy)-N-[(3-sulfamoylphenyl)methyl]piperidine-1-carboximidamide?
The InChIKey is VQYQVFQHOBMEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O4S/c1-22-20(23-14-16-5-4-7-19(13-16)29(21,25)26)24-10-8-17(9-11-24)28-15-18-6-2-3-12-27-18/h4-5,7,13,17-18H,2-3,6,8-12,14-15H2,1H3,(H,22,23)(H2,21,25,26).
What are the key properties of N'-methyl-4-(oxan-2-ylmethoxy)-N-[(3-sulfamoylphenyl)methyl]piperidine-1-carboximidamide?
N'-methyl-4-(oxan-2-ylmethoxy)-N-[(3-sulfamoylphenyl)methyl]piperidine-1-carboximidamide has a molecular weight of 424.57 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(oxan-2-ylmethoxy)-N-[(3-sulfamoylphenyl)methyl]piperidine-1-carboximidamide is sourced from PubChem (CID 109446893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).