N'-methyl-4-(oxan-2-ylmethoxy)-N-(3-phenylsulfanylpropyl)piperidine-1-carboximidamide;hydroiodide

C22H36IN3O2S — CID 109448364

IUPACN'-methyl-4-(oxan-2-ylmethoxy)-N-(3-phenylsulfanylpropyl)piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCSc1ccccc1)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C22H35N3O2S.HI/c1-23-22(24-13-7-17-28-21-9-3-2-4-10-21)25-14-11-19(12-15-25)27-18-20-8-5-6-16-26-20;/h2-4,9-10,19-20H,5-8,11-18H2,1H3,(H,23,24);1H
InChIKeyVFLWZSRTWKHMNC-UHFFFAOYSA-N
MW533.52 g/mol
LogP4.41
Rot. Bonds8

About N'-methyl-4-(oxan-2-ylmethoxy)-N-(3-phenylsulfanylpropyl)piperidine-1-carboximidamide;hydroiodide

N'-methyl-4-(oxan-2-ylmethoxy)-N-(3-phenylsulfanylpropyl)piperidine-1-carboximidamide;hydroiodide (PubChem CID 109448364) has the molecular formula C22H36IN3O2S and a molecular weight of 533.52 g/mol. Its IUPAC name is N'-methyl-4-(oxan-2-ylmethoxy)-N-(3-phenylsulfanylpropyl)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-4-(oxan-2-ylmethoxy)-N-(3-phenylsulfanylpropyl)piperidine-1-carboximidamide;hydroiodide
PubChem CID109448364
Molecular FormulaC22H36IN3O2S
Molecular Weight533.52 g/mol
Exact Mass533.16
IUPAC NameN'-methyl-4-(oxan-2-ylmethoxy)-N-(3-phenylsulfanylpropyl)piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCSc1ccccc1)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C22H35N3O2S.HI/c1-23-22(24-13-7-17-28-21-9-3-2-4-10-21)25-14-11-19(12-15-25)27-18-20-8-5-6-16-26-20;/h2-4,9-10,19-20H,5-8,11-18H2,1H3,(H,23,24);1H
InChIKeyVFLWZSRTWKHMNC-UHFFFAOYSA-N
XLogP4.41
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.52
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-phenylmethoxybutyl)piperidine-1-carboximidamide;hydroiodide
CID 109447896
N-[3-(2,6-dimethylphenoxy)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447451
N-[3-(cyclopropylmethoxy)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447330
N'-methyl-N-[2-(2-methylphenoxy)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447795
N-[4-(4-fluorophenoxy)butyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448804
N-[3-(2-chlorophenyl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109446659
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447442
N-[2-(2-chlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109446754
N'-methyl-4-(oxan-2-ylmethoxy)-N-[(1-phenylcyclobutyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109447822
N'-methyl-4-(oxan-2-ylmethoxy)-N-(2-phenoxypropyl)piperidine-1-carboximidamide;hydroiodide
CID 109447736
N-(5,5-dimethylhexyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109446797
N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447431

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(oxan-2-ylmethoxy)-N-(3-phenylsulfanylpropyl)piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-4-(oxan-2-ylmethoxy)-N-(3-phenylsulfanylpropyl)piperidine-1-carboximidamide;hydroiodide (CID 109448364) is N'-methyl-4-(oxan-2-ylmethoxy)-N-(3-phenylsulfanylpropyl)piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-4-(oxan-2-ylmethoxy)-N-(3-phenylsulfanylpropyl)piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-4-(oxan-2-ylmethoxy)-N-(3-phenylsulfanylpropyl)piperidine-1-carboximidamide;hydroiodide is C/N=C(\NCCCSc1ccccc1)N1CCC(OCC2CCCCO2)CC1.I.
What is the InChIKey of N'-methyl-4-(oxan-2-ylmethoxy)-N-(3-phenylsulfanylpropyl)piperidine-1-carboximidamide;hydroiodide?
The InChIKey is VFLWZSRTWKHMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O2S.HI/c1-23-22(24-13-7-17-28-21-9-3-2-4-10-21)25-14-11-19(12-15-25)27-18-20-8-5-6-16-26-20;/h2-4,9-10,19-20H,5-8,11-18H2,1H3,(H,23,24);1H.
What are the key properties of N'-methyl-4-(oxan-2-ylmethoxy)-N-(3-phenylsulfanylpropyl)piperidine-1-carboximidamide;hydroiodide?
N'-methyl-4-(oxan-2-ylmethoxy)-N-(3-phenylsulfanylpropyl)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 533.52 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(oxan-2-ylmethoxy)-N-(3-phenylsulfanylpropyl)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109448364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).