1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine

C16H35N3O3S — CID 111634883

IUPAC1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCC(C)(C)CCS(C)(=O)=O
InChIInChI=1S/C16H35N3O3S/c1-14(2)12-22-10-7-9-18-15(17-5)19-13-16(3,4)8-11-23(6,20)21/h14H,7-13H2,1-6H3,(H2,17,18,19)
InChIKeyMYKABIJQFZWICW-UHFFFAOYSA-N
MW349.54 g/mol
LogP1.67
Rot. Bonds11

About 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine

1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine (PubChem CID 111634883) has the molecular formula C16H35N3O3S and a molecular weight of 349.54 g/mol. Its IUPAC name is 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine.

Molecular Properties

Compound Name1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
PubChem CID111634883
Molecular FormulaC16H35N3O3S
Molecular Weight349.54 g/mol
Exact Mass349.24
IUPAC Name1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCC(C)(C)CCS(C)(=O)=O
InChIInChI=1S/C16H35N3O3S/c1-14(2)12-22-10-7-9-18-15(17-5)19-13-16(3,4)8-11-23(6,20)21/h14H,7-13H2,1-6H3,(H2,17,18,19)
InChIKeyMYKABIJQFZWICW-UHFFFAOYSA-N
XLogP1.67
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.54
LogP ≤ 51.67
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'}

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Related Compounds

2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111519175
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111400524
1-[3-(cyclopropylmethoxy)propyl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide
CID 111635058
1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401641
1-(2-ethylsulfonylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401893
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111634880
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401731
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 111979818
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-propylguanidine
CID 111225563
1-(2-cyclopropylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111604861
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402015
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111320123

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The IUPAC name of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine (CID 111634883) is 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine.
What is the SMILES notation for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The canonical SMILES for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine is C/N=C(\NCCCOCC(C)C)NCC(C)(C)CCS(C)(=O)=O.
What is the InChIKey of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The InChIKey is MYKABIJQFZWICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N3O3S/c1-14(2)12-22-10-7-9-18-15(17-5)19-13-16(3,4)8-11-23(6,20)21/h14H,7-13H2,1-6H3,(H2,17,18,19).
What are the key properties of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine has a molecular weight of 349.54 g/mol, XLogP of 1.67, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine is sourced from PubChem (CID 111634883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).