1-[2-(3,5-dimethylphenyl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine

C17H30N4O2S — CID 111648666

IUPAC1-[2-(3,5-dimethylphenyl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine
SMILESCCS(=O)(=O)NCCCN/C(=N\C)NCCc1cc(C)cc(C)c1
InChIInChI=1S/C17H30N4O2S/c1-5-24(22,23)21-9-6-8-19-17(18-4)20-10-7-16-12-14(2)11-15(3)13-16/h11-13,21H,5-10H2,1-4H3,(H2,18,19,20)
InChIKeyMTWPDRNLXLXITA-UHFFFAOYSA-N
MW354.52 g/mol
LogP1.34
Rot. Bonds9

About 1-[2-(3,5-dimethylphenyl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine

1-[2-(3,5-dimethylphenyl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine (PubChem CID 111648666) has the molecular formula C17H30N4O2S and a molecular weight of 354.52 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenyl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenyl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine
PubChem CID111648666
Molecular FormulaC17H30N4O2S
Molecular Weight354.52 g/mol
Exact Mass354.21
IUPAC Name1-[2-(3,5-dimethylphenyl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine
SMILESCCS(=O)(=O)NCCCN/C(=N\C)NCCc1cc(C)cc(C)c1
InChIInChI=1S/C17H30N4O2S/c1-5-24(22,23)21-9-6-8-19-17(18-4)20-10-7-16-12-14(2)11-15(3)13-16/h11-13,21H,5-10H2,1-4H3,(H2,18,19,20)
InChIKeyMTWPDRNLXLXITA-UHFFFAOYSA-N
XLogP1.34
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 51.34
H-Bond Donors ≤ 53
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-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine
CID 111649028
1-[3-(ethylsulfonylamino)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230265
1-[2-(3,5-dimethylphenyl)ethyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111649066
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-methylguanidine
CID 111648670
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932790
1-[3-(ethylsulfonylamino)propyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
CID 111845859
1-[3-(dimethylamino)propyl]-3-[2-(3,5-dimethylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111649259
1-[4-(diethylamino)butyl]-3-[2-(3,5-dimethylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111648983
1-[3-(ethylsulfonylamino)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232828
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111660168
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111899620
1-[3-(ethylsulfonylamino)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111340180

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenyl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine?
The IUPAC name of 1-[2-(3,5-dimethylphenyl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine (CID 111648666) is 1-[2-(3,5-dimethylphenyl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(3,5-dimethylphenyl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(3,5-dimethylphenyl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine is CCS(=O)(=O)NCCCN/C(=N\C)NCCc1cc(C)cc(C)c1.
What is the InChIKey of 1-[2-(3,5-dimethylphenyl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine?
The InChIKey is MTWPDRNLXLXITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2S/c1-5-24(22,23)21-9-6-8-19-17(18-4)20-10-7-16-12-14(2)11-15(3)13-16/h11-13,21H,5-10H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-[2-(3,5-dimethylphenyl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine?
1-[2-(3,5-dimethylphenyl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine has a molecular weight of 354.52 g/mol, XLogP of 1.34, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenyl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine is sourced from PubChem (CID 111648666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).