2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine

C20H35N3O2S — CID 111386037

IUPAC2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine
SMILESCCCCCCCCCN/C(=N\C)NCc1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C20H35N3O2S/c1-4-5-6-7-8-9-10-15-22-20(21-2)23-16-18-11-13-19(14-12-18)17-26(3,24)25/h11-14H,4-10,15-17H2,1-3H3,(H2,21,22,23)
InChIKeyUPKZGSXQAHRRMU-UHFFFAOYSA-N
MW381.59 g/mol
LogP3.65
Rot. Bonds12

About 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine

2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine (PubChem CID 111386037) has the molecular formula C20H35N3O2S and a molecular weight of 381.59 g/mol. Its IUPAC name is 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine.

Molecular Properties

Compound Name2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine
PubChem CID111386037
Molecular FormulaC20H35N3O2S
Molecular Weight381.59 g/mol
Exact Mass381.24
IUPAC Name2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine
SMILESCCCCCCCCCN/C(=N\C)NCc1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C20H35N3O2S/c1-4-5-6-7-8-9-10-15-22-20(21-2)23-16-18-11-13-19(14-12-18)17-26(3,24)25/h11-14H,4-10,15-17H2,1-3H3,(H2,21,22,23)
InChIKeyUPKZGSXQAHRRMU-UHFFFAOYSA-N
XLogP3.65
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.59
LogP ≤ 53.65
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

2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine;hydroiodide
CID 111386036
2-methyl-1-(7-methyloctyl)-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111204848
2-methyl-1-(5-methylhexyl)-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111579997
N-ethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide
CID 111161911
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161874
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-hexyl-2-methylguanidine
CID 109446005
N,N-diethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide
CID 111161285
N,N-dimethyl-4-[[(N'-methyl-N-nonylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111386192
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111230352
1-hexyl-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111160954
2-methyl-1-pentyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111128773
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-propan-2-ylguanidine
CID 111127340

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine?
The IUPAC name of 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine (CID 111386037) is 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine.
What is the SMILES notation for 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine?
The canonical SMILES for 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine is CCCCCCCCCN/C(=N\C)NCc1ccc(CS(C)(=O)=O)cc1.
What is the InChIKey of 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine?
The InChIKey is UPKZGSXQAHRRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O2S/c1-4-5-6-7-8-9-10-15-22-20(21-2)23-16-18-11-13-19(14-12-18)17-26(3,24)25/h11-14H,4-10,15-17H2,1-3H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine?
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine has a molecular weight of 381.59 g/mol, XLogP of 3.65, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine is sourced from PubChem (CID 111386037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).