1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine

C13H29N3O3S — CID 111239895

IUPAC1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine
SMILESCCCCOCCCN/C(=N\C)NCCCS(C)(=O)=O
InChIInChI=1S/C13H29N3O3S/c1-4-5-10-19-11-6-8-15-13(14-2)16-9-7-12-20(3,17)18/h4-12H2,1-3H3,(H2,14,15,16)
InChIKeyKRCFGNHIAVQHSL-UHFFFAOYSA-N
MW307.46 g/mol
LogP0.79
Rot. Bonds11

About 1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine

1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine (PubChem CID 111239895) has the molecular formula C13H29N3O3S and a molecular weight of 307.46 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine
PubChem CID111239895
Molecular FormulaC13H29N3O3S
Molecular Weight307.46 g/mol
Exact Mass307.19
IUPAC Name1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine
SMILESCCCCOCCCN/C(=N\C)NCCCS(C)(=O)=O
InChIInChI=1S/C13H29N3O3S/c1-4-5-10-19-11-6-8-15-13(14-2)16-9-7-12-20(3,17)18/h4-12H2,1-3H3,(H2,14,15,16)
InChIKeyKRCFGNHIAVQHSL-UHFFFAOYSA-N
XLogP0.79
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 50.79
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

1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111239894
1-(3-butoxypropyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111513161
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111405045
2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-pentylguanidine
CID 111510456
1-(3-butoxypropyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111240414
1-(3-butoxypropyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111239802
1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide
CID 111499418
1-(3-butoxypropyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine
CID 111239183
1-(3-butoxypropyl)-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111240887
1-(3-butoxypropyl)-3-(2-ethoxyethyl)-2-methylguanidine
CID 111239303
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111519250
1-(3-butoxypropyl)-2,3-dimethylguanidine
CID 110914191

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine?
The IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine (CID 111239895) is 1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine?
The canonical SMILES for 1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine is CCCCOCCCN/C(=N\C)NCCCS(C)(=O)=O.
What is the InChIKey of 1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine?
The InChIKey is KRCFGNHIAVQHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O3S/c1-4-5-10-19-11-6-8-15-13(14-2)16-9-7-12-20(3,17)18/h4-12H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine?
1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine has a molecular weight of 307.46 g/mol, XLogP of 0.79, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine is sourced from PubChem (CID 111239895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).