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

C20H36IN5O3S — CID 111930176

IUPAC1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)NCc1ccccc1)NCC(C(C)C)N1CCOCC1.I
InChIInChI=1S/C20H35N5O3S.HI/c1-17(2)19(25-10-12-28-13-11-25)16-23-20(21-3)22-9-14-29(26,27)24-15-18-7-5-4-6-8-18;/h4-8,17,19,24H,9-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyBXNAZQKQKARVFK-UHFFFAOYSA-N
MW553.51 g/mol
LogP1.25
Rot. Bonds10

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

1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide (PubChem CID 111930176) has the molecular formula C20H36IN5O3S and a molecular weight of 553.51 g/mol. Its IUPAC name is 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
PubChem CID111930176
Molecular FormulaC20H36IN5O3S
Molecular Weight553.51 g/mol
Exact Mass553.16
IUPAC Name1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)NCc1ccccc1)NCC(C(C)C)N1CCOCC1.I
InChIInChI=1S/C20H35N5O3S.HI/c1-17(2)19(25-10-12-28-13-11-25)16-23-20(21-3)22-9-14-29(26,27)24-15-18-7-5-4-6-8-18;/h4-8,17,19,24H,9-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyBXNAZQKQKARVFK-UHFFFAOYSA-N
XLogP1.25
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 ≤ 51.25
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-[2-(benzenesulfonyl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931706
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111930568
1-[2-[benzyl(methyl)amino]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931760
1-(2-ethylsulfonylethyl)-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111932030
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111930526
1-[2-(benzylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111007588
N-benzyl-N-methyl-3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111930887
1-[2-(benzylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304834
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342370
N-[2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111931402
2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]-N-phenylacetamide
CID 111930245
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673042

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide (CID 111930176) is 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide is C/N=C(\NCCS(=O)(=O)NCc1ccccc1)NCC(C(C)C)N1CCOCC1.I.
What is the InChIKey of 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
The InChIKey is BXNAZQKQKARVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O3S.HI/c1-17(2)19(25-10-12-28-13-11-25)16-23-20(21-3)22-9-14-29(26,27)24-15-18-7-5-4-6-8-18;/h4-8,17,19,24H,9-16H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide has a molecular weight of 553.51 g/mol, XLogP of 1.25, 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]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111930176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).