1-amino-3-(3-ethoxypropyl)-2-(3-methylsulfonylpropyl)guanidine

C10H24N4O3S — CID 104884681

IUPAC1-amino-3-(3-ethoxypropyl)-2-(3-methylsulfonylpropyl)guanidine
SMILESCCOCCCN/C(=N\CCCS(C)(=O)=O)NN
InChIInChI=1S/C10H24N4O3S/c1-3-17-8-4-6-12-10(14-11)13-7-5-9-18(2,15)16/h3-9,11H2,1-2H3,(H2,12,13,14)
InChIKeyMLISBWUHBQKSKK-UHFFFAOYSA-N
MW280.39 g/mol
LogP-0.74
Rot. Bonds9

About 1-amino-3-(3-ethoxypropyl)-2-(3-methylsulfonylpropyl)guanidine

1-amino-3-(3-ethoxypropyl)-2-(3-methylsulfonylpropyl)guanidine (PubChem CID 104884681) has the molecular formula C10H24N4O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-amino-3-(3-ethoxypropyl)-2-(3-methylsulfonylpropyl)guanidine.

Molecular Properties

Compound Name1-amino-3-(3-ethoxypropyl)-2-(3-methylsulfonylpropyl)guanidine
PubChem CID104884681
Molecular FormulaC10H24N4O3S
Molecular Weight280.39 g/mol
Exact Mass280.16
IUPAC Name1-amino-3-(3-ethoxypropyl)-2-(3-methylsulfonylpropyl)guanidine
SMILESCCOCCCN/C(=N\CCCS(C)(=O)=O)NN
InChIInChI=1S/C10H24N4O3S/c1-3-17-8-4-6-12-10(14-11)13-7-5-9-18(2,15)16/h3-9,11H2,1-2H3,(H2,12,13,14)
InChIKeyMLISBWUHBQKSKK-UHFFFAOYSA-N
XLogP-0.74
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-butoxypropyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111239802
1-amino-3-[3-(diethylamino)propyl]-2-(3-ethoxypropyl)guanidine
CID 104883061
1-amino-3-[2-[di(propan-2-yl)amino]ethyl]-2-(3-ethoxypropyl)guanidine
CID 104882909
1-amino-3-(3-ethoxypropyl)-2-(3-phenoxypropyl)guanidine
CID 116513377
1-ethyl-3-(2-methoxyethyl)-2-(3-methylsulfonylpropyl)guanidine
CID 110941656
1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111239895
1-(3-ethoxypropyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine
CID 111222081
1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111239894
1-ethyl-2-(3-methylsulfonylpropyl)-3-nonylguanidine;hydroiodide
CID 111385972
1-amino-3-(3-ethoxypropyl)-2-(2-methyl-3-methylsulfanylpropyl)guanidine
CID 104886195
1-amino-3-(3-ethoxypropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 104888188
1-amino-2,3-dibutylguanidine
CID 116511844

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(3-ethoxypropyl)-2-(3-methylsulfonylpropyl)guanidine?
The IUPAC name of 1-amino-3-(3-ethoxypropyl)-2-(3-methylsulfonylpropyl)guanidine (CID 104884681) is 1-amino-3-(3-ethoxypropyl)-2-(3-methylsulfonylpropyl)guanidine.
What is the SMILES notation for 1-amino-3-(3-ethoxypropyl)-2-(3-methylsulfonylpropyl)guanidine?
The canonical SMILES for 1-amino-3-(3-ethoxypropyl)-2-(3-methylsulfonylpropyl)guanidine is CCOCCCN/C(=N\CCCS(C)(=O)=O)NN.
What is the InChIKey of 1-amino-3-(3-ethoxypropyl)-2-(3-methylsulfonylpropyl)guanidine?
The InChIKey is MLISBWUHBQKSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H24N4O3S/c1-3-17-8-4-6-12-10(14-11)13-7-5-9-18(2,15)16/h3-9,11H2,1-2H3,(H2,12,13,14).
What are the key properties of 1-amino-3-(3-ethoxypropyl)-2-(3-methylsulfonylpropyl)guanidine?
1-amino-3-(3-ethoxypropyl)-2-(3-methylsulfonylpropyl)guanidine has a molecular weight of 280.39 g/mol, XLogP of -0.74, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3-ethoxypropyl)-2-(3-methylsulfonylpropyl)guanidine is sourced from PubChem (CID 104884681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).