N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide

C18H30IN3OS — CID 109427356

IUPACN'-methyl-N-(2-methyl-2-methylsulfanylpropyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C)(C)SC)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C18H29N3OS.HI/c1-18(2,23-4)14-20-17(19-3)21-12-10-16(11-13-21)22-15-8-6-5-7-9-15;/h5-9,16H,10-14H2,1-4H3,(H,19,20);1H
InChIKeySMKYLXVVQYXBPE-UHFFFAOYSA-N
MW463.43 g/mol
LogP3.86
Rot. Bonds5

About N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide

N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide (PubChem CID 109427356) has the molecular formula C18H30IN3OS and a molecular weight of 463.43 g/mol. Its IUPAC name is N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-(2-methyl-2-methylsulfanylpropyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
PubChem CID109427356
Molecular FormulaC18H30IN3OS
Molecular Weight463.43 g/mol
Exact Mass463.12
IUPAC NameN'-methyl-N-(2-methyl-2-methylsulfanylpropyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C)(C)SC)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C18H29N3OS.HI/c1-18(2,23-4)14-20-17(19-3)21-12-10-16(11-13-21)22-15-8-6-5-7-9-15;/h5-9,16H,10-14H2,1-4H3,(H,19,20);1H
InChIKeySMKYLXVVQYXBPE-UHFFFAOYSA-N
XLogP3.86
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.43
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

N-(2-methoxy-2-methylpropyl)-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425451
N-[3-(dimethylamino)-2,2-dimethylpropyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427760
N-[3-(dimethylamino)-2,2-dimethylpropyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427761
N-ethyl-2,2-dimethyl-3-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]propanamide
CID 109427329
N-(2,2-difluoroethyl)-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426691
N'-methyl-N-(3-methylbutyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425993
N-(3-fluoropropyl)-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425403
N'-methyl-4-phenoxy-N-[(1-propylpiperidin-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109426317
N-[3-(dimethylamino)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427771
N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427388
N'-methyl-N-(4-methylpentyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426779
N'-methyl-N-(2-methylsulfonylethyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425491

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide (CID 109427356) is N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide is C/N=C(\NCC(C)(C)SC)N1CCC(Oc2ccccc2)CC1.I.
What is the InChIKey of N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The InChIKey is SMKYLXVVQYXBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS.HI/c1-18(2,23-4)14-20-17(19-3)21-12-10-16(11-13-21)22-15-8-6-5-7-9-15;/h5-9,16H,10-14H2,1-4H3,(H,19,20);1H.
What are the key properties of N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide has a molecular weight of 463.43 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109427356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).