1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide

C21H30IN3O3S — CID 111181468

IUPAC1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCCCS(=O)(=O)Cc1ccccc1.I
InChIInChI=1S/C21H29N3O3S.HI/c1-3-22-21(24-16-18-10-12-20(27-2)13-11-18)23-14-7-15-28(25,26)17-19-8-5-4-6-9-19;/h4-6,8-13H,3,7,14-17H2,1-2H3,(H2,22,23,24);1H
InChIKeySKVFOHBFHGXQOO-UHFFFAOYSA-N
MW531.46 g/mol
LogP3.37
Rot. Bonds10

About 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide

1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111181468) has the molecular formula C21H30IN3O3S and a molecular weight of 531.46 g/mol. Its IUPAC name is 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111181468
Molecular FormulaC21H30IN3O3S
Molecular Weight531.46 g/mol
Exact Mass531.11
IUPAC Name1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCCCS(=O)(=O)Cc1ccccc1.I
InChIInChI=1S/C21H29N3O3S.HI/c1-3-22-21(24-16-18-10-12-20(27-2)13-11-18)23-14-7-15-28(25,26)17-19-8-5-4-6-9-19;/h4-6,8-13H,3,7,14-17H2,1-2H3,(H2,22,23,24);1H
InChIKeySKVFOHBFHGXQOO-UHFFFAOYSA-N
XLogP3.37
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.46
LogP ≤ 53.37
H-Bond Donors ≤ 52
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-(3-benzylsulfonylpropyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111250382
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111216843
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111899728
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111847299
1-(3-benzylsulfonylpropyl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258790
2-benzyl-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110953528
1-(3-benzylsulfonylpropyl)-2-[(2-chlorophenyl)methyl]-3-ethylguanidine
CID 111174000
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111183002
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267803
2-(3-benzylsulfonylpropyl)-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941561
1-[2-[benzyl(methyl)amino]ethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181866
2-benzyl-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
CID 110953544

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111181468) is 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)cc1)NCCCS(=O)(=O)Cc1ccccc1.I.
What is the InChIKey of 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is SKVFOHBFHGXQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S.HI/c1-3-22-21(24-16-18-10-12-20(27-2)13-11-18)23-14-7-15-28(25,26)17-19-8-5-4-6-9-19;/h4-6,8-13H,3,7,14-17H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 531.46 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111181468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).