1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide

C17H31IN4O3S — CID 111665241

IUPAC1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCNS(=O)(=O)CC)NCCC(O)c1ccccc1.I
InChIInChI=1S/C17H30N4O3S.HI/c1-3-18-17(19-12-8-13-21-25(23,24)4-2)20-14-11-16(22)15-9-6-5-7-10-15;/h5-7,9-10,16,21-22H,3-4,8,11-14H2,1-2H3,(H2,18,19,20);1H
InChIKeyPVWOITUNMPJYKR-UHFFFAOYSA-N
MW498.43 g/mol
LogP1.61
Rot. Bonds11

About 1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide

1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide (PubChem CID 111665241) has the molecular formula C17H31IN4O3S and a molecular weight of 498.43 g/mol. Its IUPAC name is 1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
PubChem CID111665241
Molecular FormulaC17H31IN4O3S
Molecular Weight498.43 g/mol
Exact Mass498.12
IUPAC Name1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCNS(=O)(=O)CC)NCCC(O)c1ccccc1.I
InChIInChI=1S/C17H30N4O3S.HI/c1-3-18-17(19-12-8-13-21-25(23,24)4-2)20-14-11-16(22)15-9-6-5-7-10-15;/h5-7,9-10,16,21-22H,3-4,8,11-14H2,1-2H3,(H2,18,19,20);1H
InChIKeyPVWOITUNMPJYKR-UHFFFAOYSA-N
XLogP1.61
TPSA102.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.43
LogP ≤ 51.61
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111664909
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-propylguanidine
CID 111665374
1-(3,3-diphenylpropyl)-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine
CID 111233665
1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111665389
methyl 6-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]hexanoate;hydroiodide
CID 111665531
2-[4-(diethylamino)butyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine
CID 111665790
1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943528
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[4-(N-methylanilino)butyl]guanidine
CID 111665076
2-(3,3-diphenylpropyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111233604
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111665824
1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-(2-phenylethyl)guanidine
CID 111134273
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372486

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide (CID 111665241) is 1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\CCCNS(=O)(=O)CC)NCCC(O)c1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
The InChIKey is PVWOITUNMPJYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3S.HI/c1-3-18-17(19-12-8-13-21-25(23,24)4-2)20-14-11-16(22)15-9-6-5-7-10-15;/h5-7,9-10,16,21-22H,3-4,8,11-14H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide?
1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide has a molecular weight of 498.43 g/mol, XLogP of 1.61, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111665241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).