2-methyl-1-(3-methylbutyl)-3-(2-morpholin-4-ylsulfonylethyl)guanidine

C13H28N4O3S — CID 110978153

IUPAC2-methyl-1-(3-methylbutyl)-3-(2-morpholin-4-ylsulfonylethyl)guanidine
SMILESC/N=C(\NCCC(C)C)NCCS(=O)(=O)N1CCOCC1
InChIInChI=1S/C13H28N4O3S/c1-12(2)4-5-15-13(14-3)16-6-11-21(18,19)17-7-9-20-10-8-17/h12H,4-11H2,1-3H3,(H2,14,15,16)
InChIKeyOMRVPVSSUQEWGN-UHFFFAOYSA-N
MW320.46 g/mol
LogP-0.14
Rot. Bonds7

About 2-methyl-1-(3-methylbutyl)-3-(2-morpholin-4-ylsulfonylethyl)guanidine

2-methyl-1-(3-methylbutyl)-3-(2-morpholin-4-ylsulfonylethyl)guanidine (PubChem CID 110978153) has the molecular formula C13H28N4O3S and a molecular weight of 320.46 g/mol. Its IUPAC name is 2-methyl-1-(3-methylbutyl)-3-(2-morpholin-4-ylsulfonylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-methylbutyl)-3-(2-morpholin-4-ylsulfonylethyl)guanidine
PubChem CID110978153
Molecular FormulaC13H28N4O3S
Molecular Weight320.46 g/mol
Exact Mass320.19
IUPAC Name2-methyl-1-(3-methylbutyl)-3-(2-morpholin-4-ylsulfonylethyl)guanidine
SMILESC/N=C(\NCCC(C)C)NCCS(=O)(=O)N1CCOCC1
InChIInChI=1S/C13H28N4O3S/c1-12(2)4-5-15-13(14-3)16-6-11-21(18,19)17-7-9-20-10-8-17/h12H,4-11H2,1-3H3,(H2,14,15,16)
InChIKeyOMRVPVSSUQEWGN-UHFFFAOYSA-N
XLogP-0.14
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977531
1-tert-butyl-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine
CID 110965766
1-hexyl-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111161840
2-methyl-1-(2-methylcyclopropyl)-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111962116
1-(3-cyclohexylpropyl)-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111947456
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111181023
2-methyl-1-(2-morpholin-4-ylsulfonylethyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704506
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine
CID 111902403
2-methyl-1-(3-methylbutyl)-3-(3-methylsulfonylpropyl)guanidine
CID 110978687
2-methyl-N-(2-morpholin-4-ylsulfonylethyl)propan-1-amine
CID 115876287
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111876852
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111930526

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylbutyl)-3-(2-morpholin-4-ylsulfonylethyl)guanidine?
The IUPAC name of 2-methyl-1-(3-methylbutyl)-3-(2-morpholin-4-ylsulfonylethyl)guanidine (CID 110978153) is 2-methyl-1-(3-methylbutyl)-3-(2-morpholin-4-ylsulfonylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-(3-methylbutyl)-3-(2-morpholin-4-ylsulfonylethyl)guanidine?
The canonical SMILES for 2-methyl-1-(3-methylbutyl)-3-(2-morpholin-4-ylsulfonylethyl)guanidine is C/N=C(\NCCC(C)C)NCCS(=O)(=O)N1CCOCC1.
What is the InChIKey of 2-methyl-1-(3-methylbutyl)-3-(2-morpholin-4-ylsulfonylethyl)guanidine?
The InChIKey is OMRVPVSSUQEWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O3S/c1-12(2)4-5-15-13(14-3)16-6-11-21(18,19)17-7-9-20-10-8-17/h12H,4-11H2,1-3H3,(H2,14,15,16).
What are the key properties of 2-methyl-1-(3-methylbutyl)-3-(2-morpholin-4-ylsulfonylethyl)guanidine?
2-methyl-1-(3-methylbutyl)-3-(2-morpholin-4-ylsulfonylethyl)guanidine has a molecular weight of 320.46 g/mol, XLogP of -0.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylbutyl)-3-(2-morpholin-4-ylsulfonylethyl)guanidine is sourced from PubChem (CID 110978153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).