1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide

C20H36IN5O3S — CID 111313737

IUPAC1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)N1CCOCC1)NCCS(=O)(=O)NCc1ccccc1.I
InChIInChI=1S/C20H35N5O3S.HI/c1-4-21-19(23-17-20(2,3)25-11-13-28-14-12-25)22-10-15-29(26,27)24-16-18-8-6-5-7-9-18;/h5-9,24H,4,10-17H2,1-3H3,(H2,21,22,23);1H
InChIKeyYWAKQWJEYUSADY-UHFFFAOYSA-N
MW553.51 g/mol
LogP1.39
Rot. Bonds10

About 1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide

1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111313737) has the molecular formula C20H36IN5O3S and a molecular weight of 553.51 g/mol. Its IUPAC name is 1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111313737
Molecular FormulaC20H36IN5O3S
Molecular Weight553.51 g/mol
Exact Mass553.16
IUPAC Name1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)N1CCOCC1)NCCS(=O)(=O)NCc1ccccc1.I
InChIInChI=1S/C20H35N5O3S.HI/c1-4-21-19(23-17-20(2,3)25-11-13-28-14-12-25)22-10-15-29(26,27)24-16-18-8-6-5-7-9-18;/h5-9,24H,4,10-17H2,1-3H3,(H2,21,22,23);1H
InChIKeyYWAKQWJEYUSADY-UHFFFAOYSA-N
XLogP1.39
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.51
LogP ≤ 51.39
H-Bond Donors ≤ 53
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-3-(3-hydroxy-3-phenylpropyl)-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111665690
1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine
CID 111415415
2-chloro-N-[2-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111314573
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[(2-phenylcyclopropyl)methyl]guanidine
CID 111558613
N-benzyl-2-[[ethylamino-[(2-methyl-2-morpholin-4-ylpropyl)amino]methylidene]amino]acetamide
CID 111314876
1-[2-(2-ethoxyphenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315591
1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111257843
1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147357
N-benzyl-3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanamide
CID 111320742
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111313175
1-ethyl-3-[3-(3-methoxyphenyl)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315301
1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111264928

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111313737) is 1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(C)N1CCOCC1)NCCS(=O)(=O)NCc1ccccc1.I.
What is the InChIKey of 1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is YWAKQWJEYUSADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O3S.HI/c1-4-21-19(23-17-20(2,3)25-11-13-28-14-12-25)22-10-15-29(26,27)24-16-18-8-6-5-7-9-18;/h5-9,24H,4,10-17H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 553.51 g/mol, XLogP of 1.39, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111313737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).