1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine

C23H42N4O2S — CID 111759721

IUPAC1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCCS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H42N4O2S/c1-8-27(9-2)17-10-11-19(3)26-22(24-7)25-16-18-30(28,29)21-14-12-20(13-15-21)23(4,5)6/h12-15,19H,8-11,16-18H2,1-7H3,(H2,24,25,26)
InChIKeyXMKLKXPCVSYAQR-UHFFFAOYSA-N
MW438.68 g/mol
LogP3.43
Rot. Bonds11

About 1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine

1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine (PubChem CID 111759721) has the molecular formula C23H42N4O2S and a molecular weight of 438.68 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
PubChem CID111759721
Molecular FormulaC23H42N4O2S
Molecular Weight438.68 g/mol
Exact Mass438.30
IUPAC Name1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCCS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H42N4O2S/c1-8-27(9-2)17-10-11-19(3)26-22(24-7)25-16-18-30(28,29)21-14-12-20(13-15-21)23(4,5)6/h12-15,19H,8-11,16-18H2,1-7H3,(H2,24,25,26)
InChIKeyXMKLKXPCVSYAQR-UHFFFAOYSA-N
XLogP3.43
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.68
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 110998580
1-[5-(diethylamino)pentan-2-yl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 110997953
1-[2-(tert-butylamino)ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 111759751
1-[5-(diethylamino)pentan-2-yl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine
CID 110998971
1-[5-(diethylamino)pentan-2-yl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine
CID 110998093
1-[5-(diethylamino)pentan-2-yl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide
CID 111771383
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833047
1-[5-(diethylamino)pentan-2-yl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine;hydroiodide
CID 110998092
1-[2-(4-bromophenyl)sulfonylethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111763793
1-[5-(diethylamino)pentan-2-yl]-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine
CID 111000101
1-[5-(diethylamino)pentan-2-yl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 110998322
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(3-phenoxypropyl)guanidine
CID 110999013

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine?
The IUPAC name of 1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine (CID 111759721) is 1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine?
The canonical SMILES for 1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine is CCN(CC)CCCC(C)N/C(=N\C)NCCS(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine?
The InChIKey is XMKLKXPCVSYAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N4O2S/c1-8-27(9-2)17-10-11-19(3)26-22(24-7)25-16-18-30(28,29)21-14-12-20(13-15-21)23(4,5)6/h12-15,19H,8-11,16-18H2,1-7H3,(H2,24,25,26).
What are the key properties of 1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine?
1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine has a molecular weight of 438.68 g/mol, XLogP of 3.43, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine is sourced from PubChem (CID 111759721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).