1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-prop-2-ynylguanidine;hydroiodide

C15H22IN3O3S — CID 136926826

IUPAC1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/CCOc1ccc(S(C)(=O)=O)cc1)NCC.I
InChIInChI=1S/C15H21N3O3S.HI/c1-4-10-17-15(16-5-2)18-11-12-21-13-6-8-14(9-7-13)22(3,19)20;/h1,6-9H,5,10-12H2,2-3H3,(H2,16,17,18);1H
InChIKeyANZMMNUJBDKWPK-UHFFFAOYSA-N
MW451.33 g/mol
LogP1.28
Rot. Bonds7

About 1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-prop-2-ynylguanidine;hydroiodide

1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-prop-2-ynylguanidine;hydroiodide (PubChem CID 136926826) has the molecular formula C15H22IN3O3S and a molecular weight of 451.33 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-prop-2-ynylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-prop-2-ynylguanidine;hydroiodide
PubChem CID136926826
Molecular FormulaC15H22IN3O3S
Molecular Weight451.33 g/mol
Exact Mass451.04
IUPAC Name1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/CCOc1ccc(S(C)(=O)=O)cc1)NCC.I
InChIInChI=1S/C15H21N3O3S.HI/c1-4-10-17-15(16-5-2)18-11-12-21-13-6-8-14(9-7-13)22(3,19)20;/h1,6-9H,5,10-12H2,2-3H3,(H2,16,17,18);1H
InChIKeyANZMMNUJBDKWPK-UHFFFAOYSA-N
XLogP1.28
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.33
LogP ≤ 51.28
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111545740
1-ethyl-3-heptan-2-yl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide
CID 111835884
1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-prop-2-ynylguanidine
CID 136819075
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613592
1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111838726
2-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 111836165
2-[2-(4-bromophenoxy)ethyl]-1,3-diethylguanidine
CID 110930173
1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-prop-2-ynylguanidine
CID 136926884
1-ethyl-2-[2-(2-methylphenoxy)ethyl]-3-prop-2-ynylguanidine
CID 136921987
2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136921983
2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 136921756
1-ethyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-prop-2-ynylguanidine
CID 136921879

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-prop-2-ynylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-prop-2-ynylguanidine;hydroiodide (CID 136926826) is 1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-prop-2-ynylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-prop-2-ynylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-prop-2-ynylguanidine;hydroiodide is C#CCN/C(=N/CCOc1ccc(S(C)(=O)=O)cc1)NCC.I.
What is the InChIKey of 1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-prop-2-ynylguanidine;hydroiodide?
The InChIKey is ANZMMNUJBDKWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S.HI/c1-4-10-17-15(16-5-2)18-11-12-21-13-6-8-14(9-7-13)22(3,19)20;/h1,6-9H,5,10-12H2,2-3H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-prop-2-ynylguanidine;hydroiodide?
1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-prop-2-ynylguanidine;hydroiodide has a molecular weight of 451.33 g/mol, XLogP of 1.28, 7 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-prop-2-ynylguanidine;hydroiodide is sourced from PubChem (CID 136926826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).