1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine

C17H30N4O2S — CID 111718962

IUPAC1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
SMILESC/N=C(/NCCC(C)N(C)Cc1ccccc1)NCCS(C)(=O)=O
InChIInChI=1S/C17H30N4O2S/c1-15(21(3)14-16-8-6-5-7-9-16)10-11-19-17(18-2)20-12-13-24(4,22)23/h5-9,15H,10-14H2,1-4H3,(H2,18,19,20)
InChIKeyRJJYSVZLCNHWFU-UHFFFAOYSA-N
MW354.52 g/mol
LogP1.11
Rot. Bonds9

About 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine

1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine (PubChem CID 111718962) has the molecular formula C17H30N4O2S and a molecular weight of 354.52 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine.

Molecular Properties

Compound Name1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
PubChem CID111718962
Molecular FormulaC17H30N4O2S
Molecular Weight354.52 g/mol
Exact Mass354.21
IUPAC Name1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
SMILESC/N=C(/NCCC(C)N(C)Cc1ccccc1)NCCS(C)(=O)=O
InChIInChI=1S/C17H30N4O2S/c1-15(21(3)14-16-8-6-5-7-9-16)10-11-19-17(18-2)20-12-13-24(4,22)23/h5-9,15H,10-14H2,1-4H3,(H2,18,19,20)
InChIKeyRJJYSVZLCNHWFU-UHFFFAOYSA-N
XLogP1.11
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[3-[benzyl(methyl)amino]butyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111719728
1-[2-(benzenesulfonyl)ethyl]-3-[3-[benzyl(methyl)amino]butyl]-2-methylguanidine;hydroiodide
CID 111718939
1-[3-[benzyl(methyl)amino]butyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
CID 111718949
methyl 3-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111719631
1-[3-[benzyl(methyl)amino]butyl]-2,3-dimethylguanidine;hydroiodide
CID 86778179
N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111718938
tert-butyl N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111719598
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111990990
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111718990
1-[3-[benzyl(methyl)amino]butyl]-3-butan-2-yl-2-methylguanidine;hydroiodide
CID 111545474
4-[[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111719828
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111719510

Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine?
The IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine (CID 111718962) is 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine.
What is the SMILES notation for 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine?
The canonical SMILES for 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine is C/N=C(/NCCC(C)N(C)Cc1ccccc1)NCCS(C)(=O)=O.
What is the InChIKey of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine?
The InChIKey is RJJYSVZLCNHWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2S/c1-15(21(3)14-16-8-6-5-7-9-16)10-11-19-17(18-2)20-12-13-24(4,22)23/h5-9,15H,10-14H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine?
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine has a molecular weight of 354.52 g/mol, XLogP of 1.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine is sourced from PubChem (CID 111718962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).