1-heptan-2-yl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine

C18H31N3O2S — CID 111793318

IUPAC1-heptan-2-yl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESCCCCCC(C)N/C(=N\C)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H31N3O2S/c1-5-6-7-8-15(2)21-18(19-3)20-14-13-16-9-11-17(12-10-16)24(4,22)23/h9-12,15H,5-8,13-14H2,1-4H3,(H2,19,20,21)
InChIKeyNKXCNNXLIRKISE-UHFFFAOYSA-N
MW353.53 g/mol
LogP2.77
Rot. Bonds9

About 1-heptan-2-yl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine

1-heptan-2-yl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine (PubChem CID 111793318) has the molecular formula C18H31N3O2S and a molecular weight of 353.53 g/mol. Its IUPAC name is 1-heptan-2-yl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-heptan-2-yl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
PubChem CID111793318
Molecular FormulaC18H31N3O2S
Molecular Weight353.53 g/mol
Exact Mass353.21
IUPAC Name1-heptan-2-yl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESCCCCCC(C)N/C(=N\C)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H31N3O2S/c1-5-6-7-8-15(2)21-18(19-3)20-14-13-16-9-11-17(12-10-16)24(4,22)23/h9-12,15H,5-8,13-14H2,1-4H3,(H2,19,20,21)
InChIKeyNKXCNNXLIRKISE-UHFFFAOYSA-N
XLogP2.77
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.53
LogP ≤ 52.77
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-heptan-2-yl-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide
CID 111835874
1-ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-octan-2-ylguanidine;hydroiodide
CID 111793776
1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613242
1-heptan-2-yl-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111195054
N-butan-2-yl-4-[[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111613427
2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]-N-propylacetamide
CID 111614337
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614794
2-butyl-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614327
1-[4-(diethylamino)butyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613646
1-(2-ethoxyethyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614093
2-methyl-1-nonyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111385944
2-methyl-1-octan-2-yl-3-propylguanidine
CID 111212541

Frequently Asked Questions

What is the IUPAC name of 1-heptan-2-yl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The IUPAC name of 1-heptan-2-yl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine (CID 111793318) is 1-heptan-2-yl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-heptan-2-yl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The canonical SMILES for 1-heptan-2-yl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine is CCCCCC(C)N/C(=N\C)NCCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-heptan-2-yl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The InChIKey is NKXCNNXLIRKISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2S/c1-5-6-7-8-15(2)21-18(19-3)20-14-13-16-9-11-17(12-10-16)24(4,22)23/h9-12,15H,5-8,13-14H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-heptan-2-yl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
1-heptan-2-yl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine has a molecular weight of 353.53 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-2-yl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine is sourced from PubChem (CID 111793318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).