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

C22H32IN3O3S — CID 111403278

IUPAC1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOC(C)c1ccccc1)NCCS(=O)(=O)c1ccccc1.I
InChIInChI=1S/C22H31N3O3S.HI/c1-3-23-22(25-16-18-29(26,27)21-13-8-5-9-14-21)24-15-10-17-28-19(2)20-11-6-4-7-12-20;/h4-9,11-14,19H,3,10,15-18H2,1-2H3,(H2,23,24,25);1H
InChIKeyPSUYTJOLXVKMMF-UHFFFAOYSA-N
MW545.49 g/mol
LogP3.80
Rot. Bonds11

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

1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide (PubChem CID 111403278) has the molecular formula C22H32IN3O3S and a molecular weight of 545.49 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
PubChem CID111403278
Molecular FormulaC22H32IN3O3S
Molecular Weight545.49 g/mol
Exact Mass545.12
IUPAC Name1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOC(C)c1ccccc1)NCCS(=O)(=O)c1ccccc1.I
InChIInChI=1S/C22H31N3O3S.HI/c1-3-23-22(25-16-18-29(26,27)21-13-8-5-9-14-21)24-15-10-17-28-19(2)20-11-6-4-7-12-20;/h4-9,11-14,19H,3,10,15-18H2,1-2H3,(H2,23,24,25);1H
InChIKeyPSUYTJOLXVKMMF-UHFFFAOYSA-N
XLogP3.80
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.49
LogP ≤ 53.80
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

1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110975276
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111402768
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-hexylguanidine;hydroiodide
CID 111161326
methyl 3-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanoate
CID 111403831
3-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111402950
1-ethyl-2-[3-(1-phenylethoxy)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127121
1-tert-butyl-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine
CID 110966932
1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111768640
2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400905
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(1-phenylethoxy)propyl]guanidine
CID 111403509
N-[2-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111403093
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine
CID 111403095

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide (CID 111403278) is 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOC(C)c1ccccc1)NCCS(=O)(=O)c1ccccc1.I.
What is the InChIKey of 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
The InChIKey is PSUYTJOLXVKMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S.HI/c1-3-23-22(25-16-18-29(26,27)21-13-8-5-9-14-21)24-15-10-17-28-19(2)20-11-6-4-7-12-20;/h4-9,11-14,19H,3,10,15-18H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide has a molecular weight of 545.49 g/mol, XLogP of 3.80, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111403278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).