1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide

C22H39IN4O3S — CID 111936874

IUPAC1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C(CC)CC)N1CCOCC1)NCCS(=O)(=O)c1ccccc1.I
InChIInChI=1S/C22H38N4O3S.HI/c1-4-19(5-2)21(26-13-15-29-16-14-26)18-25-22(23-6-3)24-12-17-30(27,28)20-10-8-7-9-11-20;/h7-11,19,21H,4-6,12-18H2,1-3H3,(H2,23,24,25);1H
InChIKeyAWTKISQBKVMDEC-UHFFFAOYSA-N
MW566.55 g/mol
LogP2.77
Rot. Bonds11

About 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide

1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide (PubChem CID 111936874) has the molecular formula C22H39IN4O3S and a molecular weight of 566.55 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
PubChem CID111936874
Molecular FormulaC22H39IN4O3S
Molecular Weight566.55 g/mol
Exact Mass566.18
IUPAC Name1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C(CC)CC)N1CCOCC1)NCCS(=O)(=O)c1ccccc1.I
InChIInChI=1S/C22H38N4O3S.HI/c1-4-19(5-2)21(26-13-15-29-16-14-26)18-25-22(23-6-3)24-12-17-30(27,28)20-10-8-7-9-11-20;/h7-11,19,21H,4-6,12-18H2,1-3H3,(H2,23,24,25);1H
InChIKeyAWTKISQBKVMDEC-UHFFFAOYSA-N
XLogP2.77
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.55
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-(2-sulfamoylethyl)guanidine
CID 111936761
2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187414
N-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111936667
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931706
1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide
CID 111936492
1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344010
N-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111936331
1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111936232
N-butan-2-yl-3-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111936282
3-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634129
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111325901
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)guanidine
CID 111278743

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide (CID 111936874) is 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide is CCN/C(=N\CC(C(CC)CC)N1CCOCC1)NCCS(=O)(=O)c1ccccc1.I.
What is the InChIKey of 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The InChIKey is AWTKISQBKVMDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3S.HI/c1-4-19(5-2)21(26-13-15-29-16-14-26)18-25-22(23-6-3)24-12-17-30(27,28)20-10-8-7-9-11-20;/h7-11,19,21H,4-6,12-18H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide has a molecular weight of 566.55 g/mol, XLogP of 2.77, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide is sourced from PubChem (CID 111936874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).