2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine

C14H31N3O4S — CID 111519175

IUPAC2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCCOCCS(C)(=O)=O
InChIInChI=1S/C14H31N3O4S/c1-13(2)12-21-8-5-6-16-14(15-3)17-7-9-20-10-11-22(4,18)19/h13H,5-12H2,1-4H3,(H2,15,16,17)
InChIKeyLHYWBHRWWHMLGE-UHFFFAOYSA-N
MW337.49 g/mol
LogP0.28
Rot. Bonds12

About 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine

2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine (PubChem CID 111519175) has the molecular formula C14H31N3O4S and a molecular weight of 337.49 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
PubChem CID111519175
Molecular FormulaC14H31N3O4S
Molecular Weight337.49 g/mol
Exact Mass337.20
IUPAC Name2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCCOCCS(C)(=O)=O
InChIInChI=1S/C14H31N3O4S/c1-13(2)12-21-8-5-6-16-14(15-3)17-7-9-20-10-11-22(4,18)19/h13H,5-12H2,1-4H3,(H2,15,16,17)
InChIKeyLHYWBHRWWHMLGE-UHFFFAOYSA-N
XLogP0.28
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 50.28
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'}

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Related Compounds

2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111400524
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111634883
1-(3-butoxypropyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111513161
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111519250
1-(2-ethylsulfonylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401893
2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-pentylguanidine
CID 111510456
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401731
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-propylguanidine
CID 111225563
1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111239895
1-[2-(cyclopropylmethoxy)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111768537
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111405045
1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111239894

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine (CID 111519175) is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine is C/N=C(\NCCCOCC(C)C)NCCOCCS(C)(=O)=O.
What is the InChIKey of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The InChIKey is LHYWBHRWWHMLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O4S/c1-13(2)12-21-8-5-6-16-14(15-3)17-7-9-20-10-11-22(4,18)19/h13H,5-12H2,1-4H3,(H2,15,16,17).
What are the key properties of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine has a molecular weight of 337.49 g/mol, XLogP of 0.28, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine is sourced from PubChem (CID 111519175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).