1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine

C19H28N4O4S — CID 111660429

IUPAC1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCC(C)(O)c1cc(C)oc1C
InChIInChI=1S/C19H28N4O4S/c1-5-21-18(22-11-15-6-8-16(9-7-15)28(20,25)26)23-12-19(4,24)17-10-13(2)27-14(17)3/h6-10,24H,5,11-12H2,1-4H3,(H2,20,25,26)(H2,21,22,23)
InChIKeyQFCDMCXIKIJTIC-UHFFFAOYSA-N
MW408.52 g/mol
LogP1.51
Rot. Bonds7

About 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine

1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine (PubChem CID 111660429) has the molecular formula C19H28N4O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine
PubChem CID111660429
Molecular FormulaC19H28N4O4S
Molecular Weight408.52 g/mol
Exact Mass408.18
IUPAC Name1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCC(C)(O)c1cc(C)oc1C
InChIInChI=1S/C19H28N4O4S/c1-5-21-18(22-11-15-6-8-16(9-7-15)28(20,25)26)23-12-19(4,24)17-10-13(2)27-14(17)3/h6-10,24H,5,11-12H2,1-4H3,(H2,20,25,26)(H2,21,22,23)
InChIKeyQFCDMCXIKIJTIC-UHFFFAOYSA-N
XLogP1.51
TPSA129.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111660883
N-[4-[[[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111660374
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
CID 111660650
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111660437
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111660895
1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111948233
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111660914
2-[[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]-N-propylacetamide
CID 111662111
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111662149
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111661096
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111661004
2-[(1-benzylpyrazol-4-yl)methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
CID 111662012

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine?
The IUPAC name of 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine (CID 111660429) is 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCC(C)(O)c1cc(C)oc1C.
What is the InChIKey of 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine?
The InChIKey is QFCDMCXIKIJTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4S/c1-5-21-18(22-11-15-6-8-16(9-7-15)28(20,25)26)23-12-19(4,24)17-10-13(2)27-14(17)3/h6-10,24H,5,11-12H2,1-4H3,(H2,20,25,26)(H2,21,22,23).
What are the key properties of 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine?
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine has a molecular weight of 408.52 g/mol, XLogP of 1.51, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine is sourced from PubChem (CID 111660429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).