1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide

C21H30IN3O2S — CID 111342448

IUPAC1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1ccccc1)NCCCS(=O)(=O)c1ccccc1.I
InChIInChI=1S/C21H29N3O2S.HI/c1-3-22-21(24-17-18(2)19-11-6-4-7-12-19)23-15-10-16-27(25,26)20-13-8-5-9-14-20;/h4-9,11-14,18H,3,10,15-17H2,1-2H3,(H2,22,23,24);1H
InChIKeyPGIBLKDEVMJCDT-UHFFFAOYSA-N
MW515.46 g/mol
LogP3.83
Rot. Bonds9

About 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide

1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide (PubChem CID 111342448) has the molecular formula C21H30IN3O2S and a molecular weight of 515.46 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide
PubChem CID111342448
Molecular FormulaC21H30IN3O2S
Molecular Weight515.46 g/mol
Exact Mass515.11
IUPAC Name1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1ccccc1)NCCCS(=O)(=O)c1ccccc1.I
InChIInChI=1S/C21H29N3O2S.HI/c1-3-22-21(24-17-18(2)19-11-6-4-7-12-19)23-15-10-16-27(25,26)20-13-8-5-9-14-20;/h4-9,11-14,18H,3,10,15-17H2,1-2H3,(H2,22,23,24);1H
InChIKeyPGIBLKDEVMJCDT-UHFFFAOYSA-N
XLogP3.83
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.46
LogP ≤ 53.83
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111325901
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111342626
2-[[[3-(benzenesulfonyl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364318
N-[2-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111343083
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-phenylpropyl)guanidine
CID 111613786
1-[3-(benzenesulfonyl)propyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
CID 111715939
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403278
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111257807
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715760
2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400905
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939100
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111558914

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide (CID 111342448) is 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)c1ccccc1)NCCCS(=O)(=O)c1ccccc1.I.
What is the InChIKey of 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide?
The InChIKey is PGIBLKDEVMJCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S.HI/c1-3-22-21(24-17-18(2)19-11-6-4-7-12-19)23-15-10-16-27(25,26)20-13-8-5-9-14-20;/h4-9,11-14,18H,3,10,15-17H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide?
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 515.46 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111342448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).