1-ethyl-3-(3-phenylpropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine

C23H34N4O2S — CID 111198636

IUPAC1-ethyl-3-(3-phenylpropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CS(=O)(=O)NC(C)C)NCCCc1ccccc1
InChIInChI=1S/C23H34N4O2S/c1-4-24-23(25-16-10-13-20-11-6-5-7-12-20)26-17-21-14-8-9-15-22(21)18-30(28,29)27-19(2)3/h5-9,11-12,14-15,19,27H,4,10,13,16-18H2,1-3H3,(H2,24,25,26)
InChIKeyRRQOOLOEFYICSI-UHFFFAOYSA-N
MW430.62 g/mol
LogP3.20
Rot. Bonds11

About 1-ethyl-3-(3-phenylpropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine

1-ethyl-3-(3-phenylpropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine (PubChem CID 111198636) has the molecular formula C23H34N4O2S and a molecular weight of 430.62 g/mol. Its IUPAC name is 1-ethyl-3-(3-phenylpropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-phenylpropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
PubChem CID111198636
Molecular FormulaC23H34N4O2S
Molecular Weight430.62 g/mol
Exact Mass430.24
IUPAC Name1-ethyl-3-(3-phenylpropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CS(=O)(=O)NC(C)C)NCCCc1ccccc1
InChIInChI=1S/C23H34N4O2S/c1-4-24-23(25-16-10-13-20-11-6-5-7-12-20)26-17-21-14-8-9-15-22(21)18-30(28,29)27-19(2)3/h5-9,11-12,14-15,19,27H,4,10,13,16-18H2,1-3H3,(H2,24,25,26)
InChIKeyRRQOOLOEFYICSI-UHFFFAOYSA-N
XLogP3.20
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.62
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-pentyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111129994
1-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111225594
1-ethyl-3-(3-methoxypropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110974120
1-(2-ethoxyethyl)-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111894490
1-ethyl-3-propan-2-yl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111126511
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111392418
1-ethyl-3-(1-phenylethyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110948392
1-ethyl-3-[(2-methylphenyl)methyl]-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111360304
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111208369
1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-(3-phenylpropyl)guanidine
CID 111199894
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111278234
1-cyclopropyl-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110988187

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-phenylpropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-phenylpropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine (CID 111198636) is 1-ethyl-3-(3-phenylpropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-phenylpropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-phenylpropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1CS(=O)(=O)NC(C)C)NCCCc1ccccc1.
What is the InChIKey of 1-ethyl-3-(3-phenylpropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The InChIKey is RRQOOLOEFYICSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2S/c1-4-24-23(25-16-10-13-20-11-6-5-7-12-20)26-17-21-14-8-9-15-22(21)18-30(28,29)27-19(2)3/h5-9,11-12,14-15,19,27H,4,10,13,16-18H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-(3-phenylpropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
1-ethyl-3-(3-phenylpropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine has a molecular weight of 430.62 g/mol, XLogP of 3.20, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-phenylpropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111198636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).