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

C16H27N3O2S — CID 111179963

IUPAC1-ethyl-3-(2-methylpropyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CS(C)(=O)=O)cc1)NCC(C)C
InChIInChI=1S/C16H27N3O2S/c1-5-17-16(18-10-13(2)3)19-11-14-6-8-15(9-7-14)12-22(4,20)21/h6-9,13H,5,10-12H2,1-4H3,(H2,17,18,19)
InChIKeyFPPAKGUHIMHNDN-UHFFFAOYSA-N
MW325.48 g/mol
LogP1.94
Rot. Bonds7

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

1-ethyl-3-(2-methylpropyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine (PubChem CID 111179963) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is 1-ethyl-3-(2-methylpropyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-methylpropyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
PubChem CID111179963
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC Name1-ethyl-3-(2-methylpropyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CS(C)(=O)=O)cc1)NCC(C)C
InChIInChI=1S/C16H27N3O2S/c1-5-17-16(18-10-13(2)3)19-11-14-6-8-15(9-7-14)12-22(4,20)21/h6-9,13H,5,10-12H2,1-4H3,(H2,17,18,19)
InChIKeyFPPAKGUHIMHNDN-UHFFFAOYSA-N
XLogP1.94
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 51.94
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-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-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111712754
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111686756
1-ethyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111298573
2-[(4-bromophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111749831
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-octan-2-ylguanidine
CID 111212457
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(3-phenylpropyl)guanidine
CID 111198916
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111196445
1-(3-ethoxypropyl)-3-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111222671
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111258045
N-[2-[[N-ethyl-N'-[[4-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927499

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methylpropyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-methylpropyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine (CID 111179963) is 1-ethyl-3-(2-methylpropyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-methylpropyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-methylpropyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(CS(C)(=O)=O)cc1)NCC(C)C.
What is the InChIKey of 1-ethyl-3-(2-methylpropyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine?
The InChIKey is FPPAKGUHIMHNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-5-17-16(18-10-13(2)3)19-11-14-6-8-15(9-7-14)12-22(4,20)21/h6-9,13H,5,10-12H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-ethyl-3-(2-methylpropyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine?
1-ethyl-3-(2-methylpropyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine has a molecular weight of 325.48 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methylpropyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111179963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).