2-(2-methyl-2-methylsulfonylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C13H29IN4O3S — CID 111752129

IUPAC2-(2-methyl-2-methylsulfonylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCC(C)(C/N=C(\N)NCCCN1CCOCC1)S(C)(=O)=O.I
InChIInChI=1S/C13H28N4O3S.HI/c1-13(2,21(3,18)19)11-16-12(14)15-5-4-6-17-7-9-20-10-8-17;/h4-11H2,1-3H3,(H3,14,15,16);1H
InChIKeyWMRHAXXNJPNAIR-UHFFFAOYSA-N
MW448.37 g/mol
LogP0.05
Rot. Bonds7

About 2-(2-methyl-2-methylsulfonylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

2-(2-methyl-2-methylsulfonylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111752129) has the molecular formula C13H29IN4O3S and a molecular weight of 448.37 g/mol. Its IUPAC name is 2-(2-methyl-2-methylsulfonylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-methyl-2-methylsulfonylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111752129
Molecular FormulaC13H29IN4O3S
Molecular Weight448.37 g/mol
Exact Mass448.10
IUPAC Name2-(2-methyl-2-methylsulfonylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCC(C)(C/N=C(\N)NCCCN1CCOCC1)S(C)(=O)=O.I
InChIInChI=1S/C13H28N4O3S.HI/c1-13(2,21(3,18)19)11-16-12(14)15-5-4-6-17-7-9-20-10-8-17;/h4-11H2,1-3H3,(H3,14,15,16);1H
InChIKeyWMRHAXXNJPNAIR-UHFFFAOYSA-N
XLogP0.05
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.37
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 2-(2-methyl-2-methylsulfonylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-morpholin-4-ylpropyl)-2-(2,2,4-trimethylpentyl)guanidine;hydroiodide
CID 111911375
tert-butyl N-[3-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide
CID 111757914
2-(2-methyl-2-methylsulfonylpropyl)-1-propylguanidine;hydroiodide
CID 111696158
tert-butyl N-[4-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]butyl]carbamate;hydroiodide
CID 110026996
1-(4-morpholin-4-ylbutyl)-2-propylguanidine;hydroiodide
CID 111059844
2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111066384
N'-(2-methyl-2-methylsulfonylpropyl)morpholine-4-carboximidamide
CID 111752152
2-(2-methylprop-2-enyl)-1-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111059920
2-[3-(2-methylpropoxy)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111035643
2-[2-(3-fluorophenyl)-2-methylpropyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111625532
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111039747
2-(3-ethyl-2-morpholin-4-ylpentyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111041688

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-2-methylsulfonylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-(2-methyl-2-methylsulfonylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111752129) is 2-(2-methyl-2-methylsulfonylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2-methyl-2-methylsulfonylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-(2-methyl-2-methylsulfonylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is CC(C)(C/N=C(\N)NCCCN1CCOCC1)S(C)(=O)=O.I.
What is the InChIKey of 2-(2-methyl-2-methylsulfonylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is WMRHAXXNJPNAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O3S.HI/c1-13(2,21(3,18)19)11-16-12(14)15-5-4-6-17-7-9-20-10-8-17;/h4-11H2,1-3H3,(H3,14,15,16);1H.
What are the key properties of 2-(2-methyl-2-methylsulfonylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
2-(2-methyl-2-methylsulfonylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 448.37 g/mol, XLogP of 0.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-2-methylsulfonylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111752129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).