1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide

C19H35IN4O4S — CID 111679993

IUPAC1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1cccc(OC)c1)NCCCN(CC)S(C)(=O)=O.I
InChIInChI=1S/C19H34N4O4S.HI/c1-6-20-19(21-12-9-13-23(7-2)28(5,24)25)22-15-16(3)27-18-11-8-10-17(14-18)26-4;/h8,10-11,14,16H,6-7,9,12-13,15H2,1-5H3,(H2,20,21,22);1H
InChIKeyBRUUGKFWRSBSKJ-UHFFFAOYSA-N
MW542.48 g/mol
LogP2.31
Rot. Bonds12

About 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide

1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide (PubChem CID 111679993) has the molecular formula C19H35IN4O4S and a molecular weight of 542.48 g/mol. Its IUPAC name is 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
PubChem CID111679993
Molecular FormulaC19H35IN4O4S
Molecular Weight542.48 g/mol
Exact Mass542.14
IUPAC Name1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1cccc(OC)c1)NCCCN(CC)S(C)(=O)=O.I
InChIInChI=1S/C19H34N4O4S.HI/c1-6-20-19(21-12-9-13-23(7-2)28(5,24)25)22-15-16(3)27-18-11-8-10-17(14-18)26-4;/h8,10-11,14,16H,6-7,9,12-13,15H2,1-5H3,(H2,20,21,22);1H
InChIKeyBRUUGKFWRSBSKJ-UHFFFAOYSA-N
XLogP2.31
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.48
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(dimethylamino)propyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679407
1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111680005
methyl 5-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]pentanoate
CID 111679894
1-(4-ethoxybutyl)-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679743
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679403
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679715
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine
CID 111502259
N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111679264
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-methylpropyl)guanidine
CID 111180349
1-ethyl-2-[2-(3-methoxyphenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111494306
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111622667
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111251160

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide (CID 111679993) is 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)Oc1cccc(OC)c1)NCCCN(CC)S(C)(=O)=O.I.
What is the InChIKey of 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?
The InChIKey is BRUUGKFWRSBSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O4S.HI/c1-6-20-19(21-12-9-13-23(7-2)28(5,24)25)22-15-16(3)27-18-11-8-10-17(14-18)26-4;/h8,10-11,14,16H,6-7,9,12-13,15H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide?
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide has a molecular weight of 542.48 g/mol, XLogP of 2.31, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111679993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).