1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(4-methylphenyl)propyl]guanidine;hydroiodide

C19H35IN4O2S — CID 111622667

IUPAC1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1ccc(C)cc1)NCCCN(CC)S(C)(=O)=O.I
InChIInChI=1S/C19H34N4O2S.HI/c1-6-20-19(21-13-8-14-23(7-2)26(5,24)25)22-15-17(4)18-11-9-16(3)10-12-18;/h9-12,17H,6-8,13-15H2,1-5H3,(H2,20,21,22);1H
InChIKeyRPZJSVLARKIWQN-UHFFFAOYSA-N
MW510.49 g/mol
LogP2.94
Rot. Bonds10

About 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(4-methylphenyl)propyl]guanidine;hydroiodide

1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(4-methylphenyl)propyl]guanidine;hydroiodide (PubChem CID 111622667) has the molecular formula C19H35IN4O2S and a molecular weight of 510.49 g/mol. Its IUPAC name is 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(4-methylphenyl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
PubChem CID111622667
Molecular FormulaC19H35IN4O2S
Molecular Weight510.49 g/mol
Exact Mass510.15
IUPAC Name1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1ccc(C)cc1)NCCCN(CC)S(C)(=O)=O.I
InChIInChI=1S/C19H34N4O2S.HI/c1-6-20-19(21-13-8-14-23(7-2)26(5,24)25)22-15-17(4)18-11-9-16(3)10-12-18;/h9-12,17H,6-8,13-15H2,1-5H3,(H2,20,21,22);1H
InChIKeyRPZJSVLARKIWQN-UHFFFAOYSA-N
XLogP2.94
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.49
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-methylpropyl)guanidine
CID 111180349
1-ethyl-2-(2-ethylbutyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 111891293
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111342626
1-ethyl-3-(5-methoxypentyl)-2-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111621799
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
CID 111641813
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679993
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-methylphenyl)propyl]guanidine
CID 111659158
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111622407
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245078
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111342448
1-[3-(diethylamino)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704375
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 109417894

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(4-methylphenyl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(4-methylphenyl)propyl]guanidine;hydroiodide (CID 111622667) is 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(4-methylphenyl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(4-methylphenyl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(4-methylphenyl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)c1ccc(C)cc1)NCCCN(CC)S(C)(=O)=O.I.
What is the InChIKey of 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(4-methylphenyl)propyl]guanidine;hydroiodide?
The InChIKey is RPZJSVLARKIWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O2S.HI/c1-6-20-19(21-13-8-14-23(7-2)26(5,24)25)22-15-17(4)18-11-9-16(3)10-12-18;/h9-12,17H,6-8,13-15H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(4-methylphenyl)propyl]guanidine;hydroiodide?
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(4-methylphenyl)propyl]guanidine;hydroiodide has a molecular weight of 510.49 g/mol, XLogP of 2.94, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(4-methylphenyl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111622667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).