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

C19H34IN3O3S — CID 111835884

IUPAC1-ethyl-3-heptan-2-yl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N/CCOc1ccc(S(C)(=O)=O)cc1)NCC.I
InChIInChI=1S/C19H33N3O3S.HI/c1-5-7-8-9-16(3)22-19(20-6-2)21-14-15-25-17-10-12-18(13-11-17)26(4,23)24;/h10-13,16H,5-9,14-15H2,1-4H3,(H2,20,21,22);1H
InChIKeyIDNRYYBIBOVMSD-UHFFFAOYSA-N
MW511.47 g/mol
LogP3.61
Rot. Bonds11

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

1-ethyl-3-heptan-2-yl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 111835884) has the molecular formula C19H34IN3O3S and a molecular weight of 511.47 g/mol. Its IUPAC name is 1-ethyl-3-heptan-2-yl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-heptan-2-yl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide
PubChem CID111835884
Molecular FormulaC19H34IN3O3S
Molecular Weight511.47 g/mol
Exact Mass511.14
IUPAC Name1-ethyl-3-heptan-2-yl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N/CCOc1ccc(S(C)(=O)=O)cc1)NCC.I
InChIInChI=1S/C19H33N3O3S.HI/c1-5-7-8-9-16(3)22-19(20-6-2)21-14-15-25-17-10-12-18(13-11-17)26(4,23)24;/h10-13,16H,5-9,14-15H2,1-4H3,(H2,20,21,22);1H
InChIKeyIDNRYYBIBOVMSD-UHFFFAOYSA-N
XLogP3.61
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.47
LogP ≤ 53.61
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-2-[2-(4-methylsulfonylphenyl)ethyl]-3-octan-2-ylguanidine;hydroiodide
CID 111793776
1-heptan-2-yl-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide
CID 111835874
1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111545740
1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136926826
1-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]-3-octan-2-ylguanidine
CID 111512580
1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111794399
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613592
1-ethyl-3-heptan-2-yl-2-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 111195085
1-ethyl-3-heptan-2-yl-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111195219
1-butan-2-yl-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 110943993
2-(3-benzylsulfonylpropyl)-1-ethyl-3-heptan-2-ylguanidine;hydroiodide
CID 111195417
2-[2-(4-bromophenoxy)ethyl]-1-ethyl-3-propan-2-ylguanidine
CID 111126105

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-heptan-2-yl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-heptan-2-yl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide (CID 111835884) is 1-ethyl-3-heptan-2-yl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-heptan-2-yl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-heptan-2-yl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide is CCCCCC(C)N/C(=N/CCOc1ccc(S(C)(=O)=O)cc1)NCC.I.
What is the InChIKey of 1-ethyl-3-heptan-2-yl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is IDNRYYBIBOVMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O3S.HI/c1-5-7-8-9-16(3)22-19(20-6-2)21-14-15-25-17-10-12-18(13-11-17)26(4,23)24;/h10-13,16H,5-9,14-15H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-heptan-2-yl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide?
1-ethyl-3-heptan-2-yl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 511.47 g/mol, XLogP of 3.61, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-heptan-2-yl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111835884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).