1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine

C17H26N6O3S — CID 111656302

IUPAC1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCC(C)(O)c1cnn(C)c1
InChIInChI=1S/C17H26N6O3S/c1-4-19-16(21-12-17(2,24)14-10-22-23(3)11-14)20-9-13-6-5-7-15(8-13)27(18,25)26/h5-8,10-11,24H,4,9,12H2,1-3H3,(H2,18,25,26)(H2,19,20,21)
InChIKeyNSWNCGFGPZGINJ-UHFFFAOYSA-N
MW394.50 g/mol
LogP0.03
Rot. Bonds7

About 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine

1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine (PubChem CID 111656302) has the molecular formula C17H26N6O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
PubChem CID111656302
Molecular FormulaC17H26N6O3S
Molecular Weight394.50 g/mol
Exact Mass394.18
IUPAC Name1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCC(C)(O)c1cnn(C)c1
InChIInChI=1S/C17H26N6O3S/c1-4-19-16(21-12-17(2,24)14-10-22-23(3)11-14)20-9-13-6-5-7-15(8-13)27(18,25)26/h5-8,10-11,24H,4,9,12H2,1-3H3,(H2,18,25,26)(H2,19,20,21)
InChIKeyNSWNCGFGPZGINJ-UHFFFAOYSA-N
XLogP0.03
TPSA134.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111655511
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111656113
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111656032
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111656031
2-[(3-butoxyphenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656330
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111655887
N-[3-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111655665
methyl 5-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111656939
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111656091
1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111320243
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-phenylmethoxyphenyl)methyl]guanidine
CID 111657018
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111656379

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine (CID 111656302) is 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine is CCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCC(C)(O)c1cnn(C)c1.
What is the InChIKey of 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine?
The InChIKey is NSWNCGFGPZGINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O3S/c1-4-19-16(21-12-17(2,24)14-10-22-23(3)11-14)20-9-13-6-5-7-15(8-13)27(18,25)26/h5-8,10-11,24H,4,9,12H2,1-3H3,(H2,18,25,26)(H2,19,20,21).
What are the key properties of 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine?
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine has a molecular weight of 394.50 g/mol, XLogP of 0.03, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine is sourced from PubChem (CID 111656302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).