1-(3-ethoxypropyl)-3-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine

C17H30N4O3S — CID 111222951

IUPAC1-(3-ethoxypropyl)-3-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(CS(=O)(=O)NC)c1)NCCCOCC
InChIInChI=1S/C17H30N4O3S/c1-4-19-17(20-10-7-11-24-5-2)21-13-15-8-6-9-16(12-15)14-25(22,23)18-3/h6,8-9,12,18H,4-5,7,10-11,13-14H2,1-3H3,(H2,19,20,21)
InChIKeyMOHZKMUBHXVABA-UHFFFAOYSA-N
MW370.52 g/mol
LogP1.22
Rot. Bonds11

About 1-(3-ethoxypropyl)-3-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine

1-(3-ethoxypropyl)-3-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine (PubChem CID 111222951) has the molecular formula C17H30N4O3S and a molecular weight of 370.52 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
PubChem CID111222951
Molecular FormulaC17H30N4O3S
Molecular Weight370.52 g/mol
Exact Mass370.20
IUPAC Name1-(3-ethoxypropyl)-3-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(CS(=O)(=O)NC)c1)NCCCOCC
InChIInChI=1S/C17H30N4O3S/c1-4-19-17(20-10-7-11-24-5-2)21-13-15-8-6-9-16(12-15)14-25(22,23)18-3/h6,8-9,12,18H,4-5,7,10-11,13-14H2,1-3H3,(H2,19,20,21)
InChIKeyMOHZKMUBHXVABA-UHFFFAOYSA-N
XLogP1.22
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 51.22
H-Bond Donors ≤ 53
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-ethyl-3-(5-methylhexyl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111579903
1-(4-ethoxybutyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111877271
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111221751
1-(4-ethoxybutyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111944647
3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111222028
1-(3-ethoxypropyl)-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine
CID 111224265
2-[[3-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222219
1-(3-ethoxypropyl)-3-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111222671
2-[[3-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111222218
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111589095
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111235621
1-butyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111151392

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(3-ethoxypropyl)-3-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine (CID 111222951) is 1-(3-ethoxypropyl)-3-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-3-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(CS(=O)(=O)NC)c1)NCCCOCC.
What is the InChIKey of 1-(3-ethoxypropyl)-3-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
The InChIKey is MOHZKMUBHXVABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3S/c1-4-19-17(20-10-7-11-24-5-2)21-13-15-8-6-9-16(12-15)14-25(22,23)18-3/h6,8-9,12,18H,4-5,7,10-11,13-14H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-(3-ethoxypropyl)-3-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
1-(3-ethoxypropyl)-3-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine has a molecular weight of 370.52 g/mol, XLogP of 1.22, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111222951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).