2-[3-(benzenesulfonyl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine;hydroiodide

C21H36IN3O3S — CID 111397160

IUPAC2-[3-(benzenesulfonyl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCS(=O)(=O)c1ccccc1)NCCCOC1CCCCC1.I
InChIInChI=1S/C21H35N3O3S.HI/c1-2-22-21(23-15-9-17-27-19-11-5-3-6-12-19)24-16-10-18-28(25,26)20-13-7-4-8-14-20;/h4,7-8,13-14,19H,2-3,5-6,9-12,15-18H2,1H3,(H2,22,23,24);1H
InChIKeyCWAWDKWPHOACNB-UHFFFAOYSA-N
MW537.51 g/mol
LogP3.76
Rot. Bonds11

About 2-[3-(benzenesulfonyl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine;hydroiodide

2-[3-(benzenesulfonyl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine;hydroiodide (PubChem CID 111397160) has the molecular formula C21H36IN3O3S and a molecular weight of 537.51 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine;hydroiodide
PubChem CID111397160
Molecular FormulaC21H36IN3O3S
Molecular Weight537.51 g/mol
Exact Mass537.15
IUPAC Name2-[3-(benzenesulfonyl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCS(=O)(=O)c1ccccc1)NCCCOC1CCCCC1.I
InChIInChI=1S/C21H35N3O3S.HI/c1-2-22-21(23-15-9-17-27-19-11-5-3-6-12-19)24-16-10-18-28(25,26)20-13-7-4-8-14-20;/h4,7-8,13-14,19H,2-3,5-6,9-12,15-18H2,1H3,(H2,22,23,24);1H
InChIKeyCWAWDKWPHOACNB-UHFFFAOYSA-N
XLogP3.76
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.51
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400905
2-(3-cyclopentyloxypropyl)-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136114
1-(3-cyclohexyloxypropyl)-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine
CID 111559054
N-[2-[[N'-[3-(benzenesulfonyl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927066
1-(2-cycloheptyloxyethyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine
CID 111575637
2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111397799
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110975276
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-hexylguanidine;hydroiodide
CID 111161326
N-[2-[[N'-(2-cycloheptyloxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111575676
2-(2-cycloheptyloxyethyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
CID 111576436
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111519118
1-(3-cyclopentyloxypropyl)-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904842

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[3-(benzenesulfonyl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine;hydroiodide (CID 111397160) is 2-[3-(benzenesulfonyl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[3-(benzenesulfonyl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[3-(benzenesulfonyl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CCCS(=O)(=O)c1ccccc1)NCCCOC1CCCCC1.I.
What is the InChIKey of 2-[3-(benzenesulfonyl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine;hydroiodide?
The InChIKey is CWAWDKWPHOACNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3S.HI/c1-2-22-21(23-15-9-17-27-19-11-5-3-6-12-19)24-16-10-18-28(25,26)20-13-7-4-8-14-20;/h4,7-8,13-14,19H,2-3,5-6,9-12,15-18H2,1H3,(H2,22,23,24);1H.
What are the key properties of 2-[3-(benzenesulfonyl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine;hydroiodide?
2-[3-(benzenesulfonyl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine;hydroiodide has a molecular weight of 537.51 g/mol, XLogP of 3.76, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111397160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).