1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine

C23H34N4O3S — CID 109417820

IUPAC1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C(C)C)cc1)NCC(C)(O)c1ccccc1
InChIInChI=1S/C23H34N4O3S/c1-6-24-22(26-17-23(4,28)20-10-8-7-9-11-20)25-16-19-12-14-21(15-13-19)31(29,30)27(5)18(2)3/h7-15,18,28H,6,16-17H2,1-5H3,(H2,24,25,26)
InChIKeyQNKURGCIRBLJIA-UHFFFAOYSA-N
MW446.62 g/mol
LogP2.68
Rot. Bonds9

About 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine

1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine (PubChem CID 109417820) has the molecular formula C23H34N4O3S and a molecular weight of 446.62 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
PubChem CID109417820
Molecular FormulaC23H34N4O3S
Molecular Weight446.62 g/mol
Exact Mass446.24
IUPAC Name1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C(C)C)cc1)NCC(C)(O)c1ccccc1
InChIInChI=1S/C23H34N4O3S/c1-6-24-22(26-17-23(4,28)20-10-8-7-9-11-20)25-16-19-12-14-21(15-13-19)31(29,30)27(5)18(2)3/h7-15,18,28H,6,16-17H2,1-5H3,(H2,24,25,26)
InChIKeyQNKURGCIRBLJIA-UHFFFAOYSA-N
XLogP2.68
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111246852
1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472803
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418390
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 111243385
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 109418408
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418128
1-(2-ethoxyethyl)-3-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111896154
N-[4-[[[ethylamino-[(2-hydroxy-2-phenylpropyl)amino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 109417928
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111672042
1-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-pentylguanidine;hydroiodide
CID 111130255
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109418882
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111672041

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine (CID 109417820) is 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C(C)C)cc1)NCC(C)(O)c1ccccc1.
What is the InChIKey of 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine?
The InChIKey is QNKURGCIRBLJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3S/c1-6-24-22(26-17-23(4,28)20-10-8-7-9-11-20)25-16-19-12-14-21(15-13-19)31(29,30)27(5)18(2)3/h7-15,18,28H,6,16-17H2,1-5H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine?
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine has a molecular weight of 446.62 g/mol, XLogP of 2.68, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine is sourced from PubChem (CID 109417820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).