2-methyl-1-[2-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine

C16H34N4S — CID 111627214

IUPAC2-methyl-1-[2-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCC(C)N1CCCC(C)C1
InChIInChI=1S/C16H34N4S/c1-14-8-7-10-20(13-14)15(2)12-19-16(17-3)18-9-5-6-11-21-4/h14-15H,5-13H2,1-4H3,(H2,17,18,19)
InChIKeyUNJNUAANAYXFMO-UHFFFAOYSA-N
MW314.54 g/mol
LogP2.41
Rot. Bonds8

About 2-methyl-1-[2-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine

2-methyl-1-[2-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine (PubChem CID 111627214) has the molecular formula C16H34N4S and a molecular weight of 314.54 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine
PubChem CID111627214
Molecular FormulaC16H34N4S
Molecular Weight314.54 g/mol
Exact Mass314.25
IUPAC Name2-methyl-1-[2-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCC(C)N1CCCC(C)C1
InChIInChI=1S/C16H34N4S/c1-14-8-7-10-20(13-14)15(2)12-19-16(17-3)18-9-5-6-11-21-4/h14-15H,5-13H2,1-4H3,(H2,17,18,19)
InChIKeyUNJNUAANAYXFMO-UHFFFAOYSA-N
XLogP2.41
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.54
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-butyl-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111151834
1-butyl-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111151833
2-methyl-1-(3-methylbutyl)-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 110977378
1-(3-ethoxypropyl)-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111221785
1-(2-ethoxyethyl)-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111894295
2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626720
2-methyl-1-[3-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628561
2-methyl-1-[2-(3-methylpiperidin-1-yl)propyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642914
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111277926
1-cyclohexyl-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 110957285
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 109409300
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(4-methylsulfanylbutyl)guanidine
CID 111628632

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 2-methyl-1-[2-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine (CID 111627214) is 2-methyl-1-[2-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine is C/N=C(\NCCCCSC)NCC(C)N1CCCC(C)C1.
What is the InChIKey of 2-methyl-1-[2-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine?
The InChIKey is UNJNUAANAYXFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4S/c1-14-8-7-10-20(13-14)15(2)12-19-16(17-3)18-9-5-6-11-21-4/h14-15H,5-13H2,1-4H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-[2-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine?
2-methyl-1-[2-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine has a molecular weight of 314.54 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 111627214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).