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

C23H34IN3O2S — CID 111768640

IUPAC1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOC(C)c1ccccc1)NCCS(=O)Cc1ccccc1.I
InChIInChI=1S/C23H33N3O2S.HI/c1-3-24-23(26-16-18-29(27)19-21-11-6-4-7-12-21)25-15-10-17-28-20(2)22-13-8-5-9-14-22;/h4-9,11-14,20H,3,10,15-19H2,1-2H3,(H2,24,25,26);1H
InChIKeyUSJWSSRWIXPHFC-UHFFFAOYSA-N
MW543.52 g/mol
LogP4.28
Rot. Bonds12

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

1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide (PubChem CID 111768640) has the molecular formula C23H34IN3O2S and a molecular weight of 543.52 g/mol. Its IUPAC name is 1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
PubChem CID111768640
Molecular FormulaC23H34IN3O2S
Molecular Weight543.52 g/mol
Exact Mass543.14
IUPAC Name1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOC(C)c1ccccc1)NCCS(=O)Cc1ccccc1.I
InChIInChI=1S/C23H33N3O2S.HI/c1-3-24-23(26-16-18-29(27)19-21-11-6-4-7-12-21)25-15-10-17-28-20(2)22-13-8-5-9-14-22;/h4-9,11-14,20H,3,10,15-19H2,1-2H3,(H2,24,25,26);1H
InChIKeyUSJWSSRWIXPHFC-UHFFFAOYSA-N
XLogP4.28
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.52
LogP ≤ 54.28
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-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111768546
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-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403278
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-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine
CID 111403095
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(1-phenylethoxy)propyl]guanidine
CID 111403509
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[3-(1-phenylethoxy)propyl]guanidine
CID 111403079
1-(2-benzylsulfinylethyl)-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111769210
N-benzyl-2-[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]acetamide
CID 111403125
1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403504

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide (CID 111768640) is 1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOC(C)c1ccccc1)NCCS(=O)Cc1ccccc1.I.
What is the InChIKey of 1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
The InChIKey is USJWSSRWIXPHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2S.HI/c1-3-24-23(26-16-18-29(27)19-21-11-6-4-7-12-21)25-15-10-17-28-20(2)22-13-8-5-9-14-22;/h4-9,11-14,20H,3,10,15-19H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide has a molecular weight of 543.52 g/mol, XLogP of 4.28, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111768640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).