1-ethyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine

C24H35N3O2S — CID 111298573

IUPAC1-ethyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CS(C)(=O)=O)cc1)NC(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C24H35N3O2S/c1-6-25-24(26-16-21-7-9-22(10-8-21)17-30(5,28)29)27-19(4)23-13-11-20(12-14-23)15-18(2)3/h7-14,18-19H,6,15-17H2,1-5H3,(H2,25,26,27)
InChIKeyVMPKFVADOAEALL-UHFFFAOYSA-N
MW429.63 g/mol
LogP4.25
Rot. Bonds9

About 1-ethyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine

1-ethyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine (PubChem CID 111298573) has the molecular formula C24H35N3O2S and a molecular weight of 429.63 g/mol. Its IUPAC name is 1-ethyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
PubChem CID111298573
Molecular FormulaC24H35N3O2S
Molecular Weight429.63 g/mol
Exact Mass429.24
IUPAC Name1-ethyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CS(C)(=O)=O)cc1)NC(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C24H35N3O2S/c1-6-25-24(26-16-21-7-9-22(10-8-21)17-30(5,28)29)27-19(4)23-13-11-20(12-14-23)15-18(2)3/h7-14,18-19H,6,15-17H2,1-5H3,(H2,25,26,27)
InChIKeyVMPKFVADOAEALL-UHFFFAOYSA-N
XLogP4.25
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.63
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-3-(2-methylpropyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111179963
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine
CID 111298603
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-octan-2-ylguanidine
CID 111212457
3-[[ethylamino-[1-[4-(2-methylpropyl)phenyl]ethylamino]methylidene]amino]-N,N-dimethylpropanamide
CID 111298705
2-benzyl-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948673
1-butyl-3-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111151208
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine
CID 111850396
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine
CID 111298625
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948077
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine
CID 111298811
4-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 110950069
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402949

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine (CID 111298573) is 1-ethyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(CS(C)(=O)=O)cc1)NC(C)c1ccc(CC(C)C)cc1.
What is the InChIKey of 1-ethyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine?
The InChIKey is VMPKFVADOAEALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O2S/c1-6-25-24(26-16-21-7-9-22(10-8-21)17-30(5,28)29)27-19(4)23-13-11-20(12-14-23)15-18(2)3/h7-14,18-19H,6,15-17H2,1-5H3,(H2,25,26,27).
What are the key properties of 1-ethyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine?
1-ethyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine has a molecular weight of 429.63 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111298573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).