2-butyl-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide

C13H29IN4O3S — CID 111152361

IUPAC2-butyl-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
SMILESCCCC/N=C(\NCC)NCCS(=O)(=O)N1CCOCC1.I
InChIInChI=1S/C13H28N4O3S.HI/c1-3-5-6-15-13(14-4-2)16-7-12-21(18,19)17-8-10-20-11-9-17;/h3-12H2,1-2H3,(H2,14,15,16);1H
InChIKeySNEVWDQSKRYGNN-UHFFFAOYSA-N
MW448.37 g/mol
LogP0.62
Rot. Bonds8

About 2-butyl-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide

2-butyl-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide (PubChem CID 111152361) has the molecular formula C13H29IN4O3S and a molecular weight of 448.37 g/mol. Its IUPAC name is 2-butyl-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-butyl-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
PubChem CID111152361
Molecular FormulaC13H29IN4O3S
Molecular Weight448.37 g/mol
Exact Mass448.10
IUPAC Name2-butyl-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
SMILESCCCC/N=C(\NCC)NCCS(=O)(=O)N1CCOCC1.I
InChIInChI=1S/C13H28N4O3S.HI/c1-3-5-6-15-13(14-4-2)16-7-12-21(18,19)17-8-10-20-11-9-17;/h3-12H2,1-2H3,(H2,14,15,16);1H
InChIKeySNEVWDQSKRYGNN-UHFFFAOYSA-N
XLogP0.62
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.37
LogP ≤ 50.62
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

1-hexyl-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111161840
2-hexyl-1-(2-morpholin-4-ylsulfonylethyl)guanidine
CID 111093819
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-pentylguanidine;hydroiodide
CID 111129885
1-ethyl-2-(2-morpholin-4-ylsulfonylethyl)-3-propan-2-ylguanidine;hydroiodide
CID 111127439
1-ethyl-2-[(2-methylphenyl)methyl]-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111360244
1-ethyl-3-(2-ethylsulfonylethyl)-2-(2-morpholin-4-ylethyl)guanidine
CID 111188233
1-ethyl-3-(4-methylcyclohexyl)-2-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111256712
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111938058
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine
CID 111175737
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111209329
1-butyl-3-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111149517
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-pentylguanidine;hydroiodide
CID 111573568

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The IUPAC name of 2-butyl-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide (CID 111152361) is 2-butyl-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-butyl-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-butyl-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide is CCCC/N=C(\NCC)NCCS(=O)(=O)N1CCOCC1.I.
What is the InChIKey of 2-butyl-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The InChIKey is SNEVWDQSKRYGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O3S.HI/c1-3-5-6-15-13(14-4-2)16-7-12-21(18,19)17-8-10-20-11-9-17;/h3-12H2,1-2H3,(H2,14,15,16);1H.
What are the key properties of 2-butyl-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
2-butyl-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide has a molecular weight of 448.37 g/mol, XLogP of 0.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111152361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).