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

C16H29IN4O2S — CID 111245078

IUPAC1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN(CCCN/C(=N\C)NCc1ccc(C)cc1)S(C)(=O)=O.I
InChIInChI=1S/C16H28N4O2S.HI/c1-5-20(23(4,21)22)12-6-11-18-16(17-3)19-13-15-9-7-14(2)8-10-15;/h7-10H,5-6,11-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyNXWKKUVOYICWIP-UHFFFAOYSA-N
MW468.41 g/mol
LogP1.95
Rot. Bonds8

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

1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111245078) has the molecular formula C16H29IN4O2S and a molecular weight of 468.41 g/mol. Its IUPAC name is 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111245078
Molecular FormulaC16H29IN4O2S
Molecular Weight468.41 g/mol
Exact Mass468.11
IUPAC Name1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN(CCCN/C(=N\C)NCc1ccc(C)cc1)S(C)(=O)=O.I
InChIInChI=1S/C16H28N4O2S.HI/c1-5-20(23(4,21)22)12-6-11-18-16(17-3)19-13-15-9-7-14(2)8-10-15;/h7-10H,5-6,11-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyNXWKKUVOYICWIP-UHFFFAOYSA-N
XLogP1.95
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 51.95
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-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111245079
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359649
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111251160
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111957106
1-[(2-chlorophenyl)methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111175686
N-ethyl-N-[3-[(4-methylphenyl)methylamino]propyl]methanesulfonamide
CID 54903483
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111243816
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111214824
1-[3-(N-ethylanilino)propyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine
CID 111390073
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942737
1-[2-[butyl(methyl)amino]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111783177
2-methyl-1-[(4-methylphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111243734

Frequently Asked Questions

What is the IUPAC name of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide (CID 111245078) is 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide is CCN(CCCN/C(=N\C)NCc1ccc(C)cc1)S(C)(=O)=O.I.
What is the InChIKey of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is NXWKKUVOYICWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S.HI/c1-5-20(23(4,21)22)12-6-11-18-16(17-3)19-13-15-9-7-14(2)8-10-15;/h7-10H,5-6,11-13H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 468.41 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111245078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).