1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide

C20H28IN3O3S — CID 111545740

IUPAC1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCOc1ccc(S(C)(=O)=O)cc1)NC(C)c1ccccc1.I
InChIInChI=1S/C20H27N3O3S.HI/c1-4-21-20(23-16(2)17-8-6-5-7-9-17)22-14-15-26-18-10-12-19(13-11-18)27(3,24)25;/h5-13,16H,4,14-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyNQGPMHIGRQCPRP-UHFFFAOYSA-N
MW517.43 g/mol
LogP3.40
Rot. Bonds8

About 1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide

1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide (PubChem CID 111545740) has the molecular formula C20H28IN3O3S and a molecular weight of 517.43 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide
PubChem CID111545740
Molecular FormulaC20H28IN3O3S
Molecular Weight517.43 g/mol
Exact Mass517.09
IUPAC Name1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCOc1ccc(S(C)(=O)=O)cc1)NC(C)c1ccccc1.I
InChIInChI=1S/C20H27N3O3S.HI/c1-4-21-20(23-16(2)17-8-6-5-7-9-17)22-14-15-26-18-10-12-19(13-11-18)27(3,24)25;/h5-13,16H,4,14-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyNQGPMHIGRQCPRP-UHFFFAOYSA-N
XLogP3.40
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.43
LogP ≤ 53.40
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-ethyl-3-heptan-2-yl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide
CID 111835884
1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136926826
2-(2-butoxyethyl)-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110950161
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613592
2-(4-ethoxybutyl)-1-ethyl-3-(1-phenylethyl)guanidine
CID 110948324
1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111838726
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948077
1-cyclopropyl-2-(2-phenoxyethyl)-3-(1-phenylethyl)guanidine
CID 75532600
N-[2-[[ethylamino-(1-phenylethylamino)methylidene]amino]ethyl]-4-methoxybenzamide
CID 110948132
2-benzyl-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948673
1-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-3-(1-phenylethyl)guanidine
CID 110949496
2-[2-(4-bromophenoxy)ethyl]-1-ethyl-3-propan-2-ylguanidine
CID 111126105

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide (CID 111545740) is 1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide is CCN/C(=N\CCOc1ccc(S(C)(=O)=O)cc1)NC(C)c1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide?
The InChIKey is NQGPMHIGRQCPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S.HI/c1-4-21-20(23-16(2)17-8-6-5-7-9-17)22-14-15-26-18-10-12-19(13-11-18)27(3,24)25;/h5-13,16H,4,14-15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide?
1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide has a molecular weight of 517.43 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111545740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).