N'-(2-benzylsulfinylethyl)-4-methylpiperidine-1-carboximidamide

C16H25N3OS — CID 111424439

IUPACN'-(2-benzylsulfinylethyl)-4-methylpiperidine-1-carboximidamide
SMILESCC1CCN(/C(N)=N/CCS(=O)Cc2ccccc2)CC1
InChIInChI=1S/C16H25N3OS/c1-14-7-10-19(11-8-14)16(17)18-9-12-21(20)13-15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3,(H2,17,18)
InChIKeySHQXIBRLGOPMSA-UHFFFAOYSA-N
MW307.46 g/mol
LogP1.98
Rot. Bonds5

About N'-(2-benzylsulfinylethyl)-4-methylpiperidine-1-carboximidamide

N'-(2-benzylsulfinylethyl)-4-methylpiperidine-1-carboximidamide (PubChem CID 111424439) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is N'-(2-benzylsulfinylethyl)-4-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-(2-benzylsulfinylethyl)-4-methylpiperidine-1-carboximidamide
PubChem CID111424439
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC NameN'-(2-benzylsulfinylethyl)-4-methylpiperidine-1-carboximidamide
SMILESCC1CCN(/C(N)=N/CCS(=O)Cc2ccccc2)CC1
InChIInChI=1S/C16H25N3OS/c1-14-7-10-19(11-8-14)16(17)18-9-12-21(20)13-15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3,(H2,17,18)
InChIKeySHQXIBRLGOPMSA-UHFFFAOYSA-N
XLogP1.98
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-benzylsulfinylethyl)-4-(4-chlorophenyl)piperazine-1-carboximidamide
CID 111807772
N'-[2-(4-benzylpiperazin-1-yl)ethyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110919171
4-methyl-N'-[2-(N-methylanilino)ethyl]piperidine-1-carboximidamide
CID 110919342
3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-N-benzylpropanamide
CID 110920492
3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-N-benzylpropanamide;hydroiodide
CID 110920491
N'-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-methylpiperidine-1-carboximidamide
CID 111549361
4-methyl-N'-(3-phenoxypropyl)piperidine-1-carboximidamide;hydroiodide
CID 110919520
N'-[3-(benzenesulfonyl)propyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110920487
N'-[2-(3-hydroxyphenyl)ethyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110935123
4-methyl-N'-[4-(4-phenylpiperazin-1-yl)butyl]piperidine-1-carboximidamide
CID 110921127
2-(2-benzylsulfinylethyl)-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111764328
N'-[2-(4-fluorophenyl)ethyl]-4-methylpiperidine-1-carboximidamide
CID 110919526

Frequently Asked Questions

What is the IUPAC name of N'-(2-benzylsulfinylethyl)-4-methylpiperidine-1-carboximidamide?
The IUPAC name of N'-(2-benzylsulfinylethyl)-4-methylpiperidine-1-carboximidamide (CID 111424439) is N'-(2-benzylsulfinylethyl)-4-methylpiperidine-1-carboximidamide.
What is the SMILES notation for N'-(2-benzylsulfinylethyl)-4-methylpiperidine-1-carboximidamide?
The canonical SMILES for N'-(2-benzylsulfinylethyl)-4-methylpiperidine-1-carboximidamide is CC1CCN(/C(N)=N/CCS(=O)Cc2ccccc2)CC1.
What is the InChIKey of N'-(2-benzylsulfinylethyl)-4-methylpiperidine-1-carboximidamide?
The InChIKey is SHQXIBRLGOPMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-14-7-10-19(11-8-14)16(17)18-9-12-21(20)13-15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3,(H2,17,18).
What are the key properties of N'-(2-benzylsulfinylethyl)-4-methylpiperidine-1-carboximidamide?
N'-(2-benzylsulfinylethyl)-4-methylpiperidine-1-carboximidamide has a molecular weight of 307.46 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-benzylsulfinylethyl)-4-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 111424439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).