2-(3-benzylsulfonylpropyl)-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide

C16H28IN3O3S — CID 110941561

IUPAC2-(3-benzylsulfonylpropyl)-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCS(=O)(=O)Cc1ccccc1)NCCOC.I
InChIInChI=1S/C16H27N3O3S.HI/c1-3-17-16(19-11-12-22-2)18-10-7-13-23(20,21)14-15-8-5-4-6-9-15;/h4-6,8-9H,3,7,10-14H2,1-2H3,(H2,17,18,19);1H
InChIKeyYQONLCJQLAJBNU-UHFFFAOYSA-N
MW469.39 g/mol
LogP1.81
Rot. Bonds10

About 2-(3-benzylsulfonylpropyl)-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide

2-(3-benzylsulfonylpropyl)-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide (PubChem CID 110941561) has the molecular formula C16H28IN3O3S and a molecular weight of 469.39 g/mol. Its IUPAC name is 2-(3-benzylsulfonylpropyl)-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-benzylsulfonylpropyl)-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
PubChem CID110941561
Molecular FormulaC16H28IN3O3S
Molecular Weight469.39 g/mol
Exact Mass469.09
IUPAC Name2-(3-benzylsulfonylpropyl)-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCS(=O)(=O)Cc1ccccc1)NCCOC.I
InChIInChI=1S/C16H27N3O3S.HI/c1-3-17-16(19-11-12-22-2)18-10-7-13-23(20,21)14-15-8-5-4-6-9-15;/h4-6,8-9H,3,7,10-14H2,1-2H3,(H2,17,18,19);1H
InChIKeyYQONLCJQLAJBNU-UHFFFAOYSA-N
XLogP1.81
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 51.81
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-benzylsulfonylpropyl)-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971733
3-[[N'-(3-benzylsulfonylpropyl)-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111942020
3-[[N'-(3-benzylsulfonylpropyl)-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111942021
2-(3-benzylsulfonylpropyl)-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111196747
2-(3-benzylsulfonylpropyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine
CID 111247879
2-(3-benzylsulfonylpropyl)-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine
CID 111882247
2-(3-benzylsulfonylpropyl)-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187964
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181468
2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110942282
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110975276
1-ethyl-3-(2-methoxyethyl)-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 110942179
2-(3-benzylsulfonylpropyl)-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111187965

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylsulfonylpropyl)-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide?
The IUPAC name of 2-(3-benzylsulfonylpropyl)-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide (CID 110941561) is 2-(3-benzylsulfonylpropyl)-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(3-benzylsulfonylpropyl)-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 2-(3-benzylsulfonylpropyl)-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide is CCN/C(=N\CCCS(=O)(=O)Cc1ccccc1)NCCOC.I.
What is the InChIKey of 2-(3-benzylsulfonylpropyl)-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide?
The InChIKey is YQONLCJQLAJBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3S.HI/c1-3-17-16(19-11-12-22-2)18-10-7-13-23(20,21)14-15-8-5-4-6-9-15;/h4-6,8-9H,3,7,10-14H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 2-(3-benzylsulfonylpropyl)-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide?
2-(3-benzylsulfonylpropyl)-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide has a molecular weight of 469.39 g/mol, XLogP of 1.81, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylsulfonylpropyl)-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 110941561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).