N'-methyl-N-(2-methyl-2-methylsulfonylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide

C18H35N3O4S — CID 109447193

IUPACN'-methyl-N-(2-methyl-2-methylsulfonylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESC/N=C(\NCC(C)(C)S(C)(=O)=O)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C18H35N3O4S/c1-18(2,26(4,22)23)14-20-17(19-3)21-10-8-15(9-11-21)25-13-16-7-5-6-12-24-16/h15-16H,5-14H2,1-4H3,(H,19,20)
InChIKeyTYFHGJVIZFYYKI-UHFFFAOYSA-N
MW389.56 g/mol
LogP1.44
Rot. Bonds6

About N'-methyl-N-(2-methyl-2-methylsulfonylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide

N'-methyl-N-(2-methyl-2-methylsulfonylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (PubChem CID 109447193) has the molecular formula C18H35N3O4S and a molecular weight of 389.56 g/mol. Its IUPAC name is N'-methyl-N-(2-methyl-2-methylsulfonylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-(2-methyl-2-methylsulfonylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
PubChem CID109447193
Molecular FormulaC18H35N3O4S
Molecular Weight389.56 g/mol
Exact Mass389.23
IUPAC NameN'-methyl-N-(2-methyl-2-methylsulfonylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESC/N=C(\NCC(C)(C)S(C)(=O)=O)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C18H35N3O4S/c1-18(2,26(4,22)23)14-20-17(19-3)21-10-8-15(9-11-21)25-13-16-7-5-6-12-24-16/h15-16H,5-14H2,1-4H3,(H,19,20)
InChIKeyTYFHGJVIZFYYKI-UHFFFAOYSA-N
XLogP1.44
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.56
LogP ≤ 51.44
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,2,2-trimethyl-3-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
CID 109447712
N-tert-butyl-2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 109446844
N-ethyl-2,2-dimethyl-3-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
CID 109449146
tert-butyl N-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109449672
N'-methyl-4-(oxan-2-ylmethoxy)-N-prop-2-ynylpiperidine-1-carboximidamide
CID 109447385
N-(5,5-dimethylhexyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109446797
N-(2,2-difluoroethyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448276
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-[2-[di(propan-2-yl)amino]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447389
N'-methyl-N-[(4-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450151
N-[2-(dimethylamino)-3-ethylpentyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449245

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(2-methyl-2-methylsulfonylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The IUPAC name of N'-methyl-N-(2-methyl-2-methylsulfonylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (CID 109447193) is N'-methyl-N-(2-methyl-2-methylsulfonylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-(2-methyl-2-methylsulfonylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-(2-methyl-2-methylsulfonylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is C/N=C(\NCC(C)(C)S(C)(=O)=O)N1CCC(OCC2CCCCO2)CC1.
What is the InChIKey of N'-methyl-N-(2-methyl-2-methylsulfonylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The InChIKey is TYFHGJVIZFYYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O4S/c1-18(2,26(4,22)23)14-20-17(19-3)21-10-8-15(9-11-21)25-13-16-7-5-6-12-24-16/h15-16H,5-14H2,1-4H3,(H,19,20).
What are the key properties of N'-methyl-N-(2-methyl-2-methylsulfonylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
N'-methyl-N-(2-methyl-2-methylsulfonylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide has a molecular weight of 389.56 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(2-methyl-2-methylsulfonylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is sourced from PubChem (CID 109447193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).