2-methyl-1-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine

C19H32N4S — CID 111344553

IUPAC2-methyl-1-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine
SMILESC/N=C(\NCCSC)NCc1ccccc1CN1CCCCC1C
InChIInChI=1S/C19H32N4S/c1-16-8-6-7-12-23(16)15-18-10-5-4-9-17(18)14-22-19(20-2)21-11-13-24-3/h4-5,9-10,16H,6-8,11-15H2,1-3H3,(H2,20,21,22)
InChIKeyXOFLWYAZSLCUSZ-UHFFFAOYSA-N
MW348.56 g/mol
LogP3.09
Rot. Bonds7

About 2-methyl-1-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine

2-methyl-1-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine (PubChem CID 111344553) has the molecular formula C19H32N4S and a molecular weight of 348.56 g/mol. Its IUPAC name is 2-methyl-1-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine
PubChem CID111344553
Molecular FormulaC19H32N4S
Molecular Weight348.56 g/mol
Exact Mass348.23
IUPAC Name2-methyl-1-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine
SMILESC/N=C(\NCCSC)NCc1ccccc1CN1CCCCC1C
InChIInChI=1S/C19H32N4S/c1-16-8-6-7-12-23(16)15-18-10-5-4-9-17(18)14-22-19(20-2)21-11-13-24-3/h4-5,9-10,16H,6-8,11-15H2,1-3H3,(H2,20,21,22)
InChIKeyXOFLWYAZSLCUSZ-UHFFFAOYSA-N
XLogP3.09
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.56
LogP ≤ 53.09
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-(cyclopropylmethyl)-2-methyl-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111868524
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111391517
2-methyl-1-(2-methylcyclopropyl)-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111961940
N,N-dimethyl-4-[[[N'-methyl-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111873874
2-methyl-1-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524112
N,N-dimethyl-4-[[[N'-methyl-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111873875
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345545
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344166
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111370016
1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111264459
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851165
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111215431

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 2-methyl-1-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine (CID 111344553) is 2-methyl-1-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine is C/N=C(\NCCSC)NCc1ccccc1CN1CCCCC1C.
What is the InChIKey of 2-methyl-1-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine?
The InChIKey is XOFLWYAZSLCUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4S/c1-16-8-6-7-12-23(16)15-18-10-5-4-9-17(18)14-22-19(20-2)21-11-13-24-3/h4-5,9-10,16H,6-8,11-15H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine?
2-methyl-1-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine has a molecular weight of 348.56 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 111344553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).