1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-octan-2-ylguanidine

C20H35N3O2S — CID 111212457

IUPAC1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-octan-2-ylguanidine
SMILESCCCCCCC(C)N/C(=N/Cc1ccc(CS(C)(=O)=O)cc1)NCC
InChIInChI=1S/C20H35N3O2S/c1-5-7-8-9-10-17(3)23-20(21-6-2)22-15-18-11-13-19(14-12-18)16-26(4,24)25/h11-14,17H,5-10,15-16H2,1-4H3,(H2,21,22,23)
InChIKeyHGZKNUHPLKGQMC-UHFFFAOYSA-N
MW381.59 g/mol
LogP3.65
Rot. Bonds11

About 1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-octan-2-ylguanidine

1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-octan-2-ylguanidine (PubChem CID 111212457) has the molecular formula C20H35N3O2S and a molecular weight of 381.59 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-octan-2-ylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-octan-2-ylguanidine
PubChem CID111212457
Molecular FormulaC20H35N3O2S
Molecular Weight381.59 g/mol
Exact Mass381.24
IUPAC Name1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-octan-2-ylguanidine
SMILESCCCCCCC(C)N/C(=N/Cc1ccc(CS(C)(=O)=O)cc1)NCC
InChIInChI=1S/C20H35N3O2S/c1-5-7-8-9-10-17(3)23-20(21-6-2)22-15-18-11-13-19(14-12-18)16-26(4,24)25/h11-14,17H,5-10,15-16H2,1-4H3,(H2,21,22,23)
InChIKeyHGZKNUHPLKGQMC-UHFFFAOYSA-N
XLogP3.65
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
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

1-butyl-3-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111151208
N-ethyl-4-[[[ethylamino-(heptan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111195763
1-ethyl-3-(2-methylpropyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111179963
1-ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-octan-2-ylguanidine;hydroiodide
CID 111793776
1-ethyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111298573
1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-octan-2-ylguanidine;hydroiodide
CID 111212854
1-ethyl-3-(6-methylheptan-2-yl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111173165
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-heptan-2-ylguanidine;hydroiodide
CID 111195887
2-(3-benzylsulfonylpropyl)-1-ethyl-3-heptan-2-ylguanidine;hydroiodide
CID 111195417
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine
CID 111850396
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111712754
1-ethyl-3-heptan-2-yl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111194919

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-octan-2-ylguanidine?
The IUPAC name of 1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-octan-2-ylguanidine (CID 111212457) is 1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-octan-2-ylguanidine.
What is the SMILES notation for 1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-octan-2-ylguanidine?
The canonical SMILES for 1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-octan-2-ylguanidine is CCCCCCC(C)N/C(=N/Cc1ccc(CS(C)(=O)=O)cc1)NCC.
What is the InChIKey of 1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-octan-2-ylguanidine?
The InChIKey is HGZKNUHPLKGQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O2S/c1-5-7-8-9-10-17(3)23-20(21-6-2)22-15-18-11-13-19(14-12-18)16-26(4,24)25/h11-14,17H,5-10,15-16H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-octan-2-ylguanidine?
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-octan-2-ylguanidine has a molecular weight of 381.59 g/mol, XLogP of 3.65, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-octan-2-ylguanidine is sourced from PubChem (CID 111212457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).