1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine

C19H28N4O4S — CID 111671800

IUPAC1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(CS(=O)(=O)NC)c1)NCC(C)(O)c1ccco1
InChIInChI=1S/C19H28N4O4S/c1-4-21-18(23-14-19(2,24)17-9-6-10-27-17)22-12-15-7-5-8-16(11-15)13-28(25,26)20-3/h5-11,20,24H,4,12-14H2,1-3H3,(H2,21,22,23)
InChIKeyUQHOCKMPPXCLRD-UHFFFAOYSA-N
MW408.52 g/mol
LogP1.29
Rot. Bonds9

About 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine

1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine (PubChem CID 111671800) has the molecular formula C19H28N4O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
PubChem CID111671800
Molecular FormulaC19H28N4O4S
Molecular Weight408.52 g/mol
Exact Mass408.18
IUPAC Name1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(CS(=O)(=O)NC)c1)NCC(C)(O)c1ccco1
InChIInChI=1S/C19H28N4O4S/c1-4-21-18(23-14-19(2,24)17-9-6-10-27-17)22-12-15-7-5-8-16(11-15)13-28(25,26)20-3/h5-11,20,24H,4,12-14H2,1-3H3,(H2,21,22,23)
InChIKeyUQHOCKMPPXCLRD-UHFFFAOYSA-N
XLogP1.29
TPSA115.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 51.29
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

3-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111672249
2-benzyl-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111492847
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111671926
N-[3-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111672215
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111672042
1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111581831
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111672041
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide
CID 111672443
4-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111672471
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111511753
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111671671
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111518289

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine (CID 111671800) is 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(CS(=O)(=O)NC)c1)NCC(C)(O)c1ccco1.
What is the InChIKey of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
The InChIKey is UQHOCKMPPXCLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4S/c1-4-21-18(23-14-19(2,24)17-9-6-10-27-17)22-12-15-7-5-8-16(11-15)13-28(25,26)20-3/h5-11,20,24H,4,12-14H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine has a molecular weight of 408.52 g/mol, XLogP of 1.29, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111671800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).