1-(2-tert-butylsulfonylethyl)-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide

C17H39IN4O2S — CID 111573658

IUPAC1-(2-tert-butylsulfonylethyl)-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCN(C(C)C)C(C)C)NCCS(=O)(=O)C(C)(C)C.I
InChIInChI=1S/C17H38N4O2S.HI/c1-9-18-16(19-10-12-21(14(2)3)15(4)5)20-11-13-24(22,23)17(6,7)8;/h14-15H,9-13H2,1-8H3,(H2,18,19,20);1H
InChIKeyILOKSHNXRFAWHM-UHFFFAOYSA-N
MW490.50 g/mol
LogP2.49
Rot. Bonds9

About 1-(2-tert-butylsulfonylethyl)-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide

1-(2-tert-butylsulfonylethyl)-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111573658) has the molecular formula C17H39IN4O2S and a molecular weight of 490.50 g/mol. Its IUPAC name is 1-(2-tert-butylsulfonylethyl)-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-tert-butylsulfonylethyl)-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide
PubChem CID111573658
Molecular FormulaC17H39IN4O2S
Molecular Weight490.50 g/mol
Exact Mass490.18
IUPAC Name1-(2-tert-butylsulfonylethyl)-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCN(C(C)C)C(C)C)NCCS(=O)(=O)C(C)(C)C.I
InChIInChI=1S/C17H38N4O2S.HI/c1-9-18-16(19-10-12-21(14(2)3)15(4)5)20-11-13-24(22,23)17(6,7)8;/h14-15H,9-13H2,1-8H3,(H2,18,19,20);1H
InChIKeyILOKSHNXRFAWHM-UHFFFAOYSA-N
XLogP2.49
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.50
LogP ≤ 52.49
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2-tert-butylsulfonylethyl)-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 111573962
1-[2-(diethylsulfamoyl)ethyl]-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine
CID 111764143
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-pentylguanidine;hydroiodide
CID 111573568
methyl 3-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111248544
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-propylguanidine;hydroiodide
CID 111225396
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111248898
2-(3-butoxypropyl)-1-(2-tert-butylsulfonylethyl)-3-ethylguanidine;hydroiodide
CID 111573470
2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[(E)-pent-3-enyl]guanidine
CID 111587845
2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 111247386
1-amino-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine
CID 104882910
1-[2-(2-butoxyethoxy)ethyl]-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide
CID 111499432
tert-butyl N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111248908

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfonylethyl)-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-(2-tert-butylsulfonylethyl)-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide (CID 111573658) is 1-(2-tert-butylsulfonylethyl)-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-tert-butylsulfonylethyl)-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-(2-tert-butylsulfonylethyl)-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CCN(C(C)C)C(C)C)NCCS(=O)(=O)C(C)(C)C.I.
What is the InChIKey of 1-(2-tert-butylsulfonylethyl)-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is ILOKSHNXRFAWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H38N4O2S.HI/c1-9-18-16(19-10-12-21(14(2)3)15(4)5)20-11-13-24(22,23)17(6,7)8;/h14-15H,9-13H2,1-8H3,(H2,18,19,20);1H.
What are the key properties of 1-(2-tert-butylsulfonylethyl)-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide?
1-(2-tert-butylsulfonylethyl)-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 490.50 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfonylethyl)-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111573658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).