1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(methanesulfonamido)propyl]guanidine

C16H28N4O3S — CID 109418578

IUPAC1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(methanesulfonamido)propyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCCCNS(C)(=O)=O
InChIInChI=1S/C16H28N4O3S/c1-4-17-15(18-11-8-12-20-24(3,22)23)19-13-16(2,21)14-9-6-5-7-10-14/h5-7,9-10,20-21H,4,8,11-13H2,1-3H3,(H2,17,18,19)
InChIKeyBZSKFDDJFZOTDN-UHFFFAOYSA-N
MW356.49 g/mol
LogP0.39
Rot. Bonds9

About 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(methanesulfonamido)propyl]guanidine

1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(methanesulfonamido)propyl]guanidine (PubChem CID 109418578) has the molecular formula C16H28N4O3S and a molecular weight of 356.49 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(methanesulfonamido)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(methanesulfonamido)propyl]guanidine
PubChem CID109418578
Molecular FormulaC16H28N4O3S
Molecular Weight356.49 g/mol
Exact Mass356.19
IUPAC Name1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(methanesulfonamido)propyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCCCNS(C)(=O)=O
InChIInChI=1S/C16H28N4O3S/c1-4-17-15(18-11-8-12-20-24(3,22)23)19-13-16(2,21)14-9-6-5-7-10-14/h5-7,9-10,20-21H,4,8,11-13H2,1-3H3,(H2,17,18,19)
InChIKeyBZSKFDDJFZOTDN-UHFFFAOYSA-N
XLogP0.39
TPSA102.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 109417894
1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948730
1,3-diethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 111335969
1-ethyl-3-(3-fluoropropyl)-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 109417596
tert-butyl N-[3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 109417667
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(3-phenoxypropyl)guanidine
CID 111417447
methyl 5-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]pentanoate;hydroiodide
CID 109418413
N-[2-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide
CID 109417678
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-methoxy-2-methylpropyl)guanidine
CID 111605245
1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111636070
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 109417498
tert-butyl N-[2-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109418313

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(methanesulfonamido)propyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(methanesulfonamido)propyl]guanidine (CID 109418578) is 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(methanesulfonamido)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(methanesulfonamido)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(methanesulfonamido)propyl]guanidine is CCN/C(=N\CC(C)(O)c1ccccc1)NCCCNS(C)(=O)=O.
What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(methanesulfonamido)propyl]guanidine?
The InChIKey is BZSKFDDJFZOTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3S/c1-4-17-15(18-11-8-12-20-24(3,22)23)19-13-16(2,21)14-9-6-5-7-10-14/h5-7,9-10,20-21H,4,8,11-13H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(methanesulfonamido)propyl]guanidine?
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(methanesulfonamido)propyl]guanidine has a molecular weight of 356.49 g/mol, XLogP of 0.39, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(methanesulfonamido)propyl]guanidine is sourced from PubChem (CID 109418578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).