1-(4-ethoxybutyl)-3-ethyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine

C21H36N4O4S — CID 111946151

IUPAC1-(4-ethoxybutyl)-3-ethyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CS(=O)(=O)N1CCOCC1)NCCCCOCC
InChIInChI=1S/C21H36N4O4S/c1-3-22-21(23-11-7-8-14-28-4-2)24-17-19-9-5-6-10-20(19)18-30(26,27)25-12-15-29-16-13-25/h5-6,9-10H,3-4,7-8,11-18H2,1-2H3,(H2,22,23,24)
InChIKeyDLRZBSUZGASPKW-UHFFFAOYSA-N
MW440.61 g/mol
LogP1.72
Rot. Bonds12

About 1-(4-ethoxybutyl)-3-ethyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine

1-(4-ethoxybutyl)-3-ethyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine (PubChem CID 111946151) has the molecular formula C21H36N4O4S and a molecular weight of 440.61 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-3-ethyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-3-ethyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
PubChem CID111946151
Molecular FormulaC21H36N4O4S
Molecular Weight440.61 g/mol
Exact Mass440.25
IUPAC Name1-(4-ethoxybutyl)-3-ethyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CS(=O)(=O)N1CCOCC1)NCCCCOCC
InChIInChI=1S/C21H36N4O4S/c1-3-22-21(23-11-7-8-14-28-4-2)24-17-19-9-5-6-10-20(19)18-30(26,27)25-12-15-29-16-13-25/h5-6,9-10H,3-4,7-8,11-18H2,1-2H3,(H2,22,23,24)
InChIKeyDLRZBSUZGASPKW-UHFFFAOYSA-N
XLogP1.72
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 51.72
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

1-(2-ethoxyethyl)-3-ethyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111897152
1-(4-ethoxybutyl)-3-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111946008
1-ethyl-3-(2-methylcyclopropyl)-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
CID 111963543
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971630
1-ethyl-2-[(2-methylphenyl)methyl]-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111360244
1-butyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111064355
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine
CID 111175737
1-(3-ethoxypropyl)-3-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111224089
1-(4-ethoxybutyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111881411
1-(4-ethoxybutyl)-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111264882
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 71876082
1-(2-butoxyethyl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374885

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-3-ethyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(4-ethoxybutyl)-3-ethyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine (CID 111946151) is 1-(4-ethoxybutyl)-3-ethyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(4-ethoxybutyl)-3-ethyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(4-ethoxybutyl)-3-ethyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1CS(=O)(=O)N1CCOCC1)NCCCCOCC.
What is the InChIKey of 1-(4-ethoxybutyl)-3-ethyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine?
The InChIKey is DLRZBSUZGASPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O4S/c1-3-22-21(23-11-7-8-14-28-4-2)24-17-19-9-5-6-10-20(19)18-30(26,27)25-12-15-29-16-13-25/h5-6,9-10H,3-4,7-8,11-18H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-(4-ethoxybutyl)-3-ethyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine?
1-(4-ethoxybutyl)-3-ethyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine has a molecular weight of 440.61 g/mol, XLogP of 1.72, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-3-ethyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111946151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).