1-(3,4-dimethylphenyl)-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine

C15H26N4O2S — CID 111076217

IUPAC1-(3,4-dimethylphenyl)-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
SMILESCCN(CCC/N=C(\N)Nc1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C15H26N4O2S/c1-5-19(22(4,20)21)10-6-9-17-15(16)18-14-8-7-12(2)13(3)11-14/h7-8,11H,5-6,9-10H2,1-4H3,(H3,16,17,18)
InChIKeyPADDYUUAVYMUCZ-UHFFFAOYSA-N
MW326.47 g/mol
LogP1.70
Rot. Bonds7

About 1-(3,4-dimethylphenyl)-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine

1-(3,4-dimethylphenyl)-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine (PubChem CID 111076217) has the molecular formula C15H26N4O2S and a molecular weight of 326.47 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
PubChem CID111076217
Molecular FormulaC15H26N4O2S
Molecular Weight326.47 g/mol
Exact Mass326.18
IUPAC Name1-(3,4-dimethylphenyl)-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
SMILESCCN(CCC/N=C(\N)Nc1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C15H26N4O2S/c1-5-19(22(4,20)21)10-6-9-17-15(16)18-14-8-7-12(2)13(3)11-14/h7-8,11H,5-6,9-10H2,1-4H3,(H3,16,17,18)
InChIKeyPADDYUUAVYMUCZ-UHFFFAOYSA-N
XLogP1.70
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 51.70
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'}

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Related Compounds

1-(3,4-dimethylphenyl)-2-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111046592
ethyl 4-[[amino-(3,4-dimethylanilino)methylidene]amino]butanoate;hydroiodide
CID 111025604
1-(3,4-dimethylphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide
CID 111066560
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 62363760
2-(2-cyclopropylsulfonylethyl)-1-(3,4-dimethylphenyl)guanidine
CID 122099318
2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111066380
methyl 7-[[amino-(3,4-dimethylanilino)methylidene]amino]heptanoate;hydroiodide
CID 111040536
1-(3,4-dimethylphenyl)-2-(3-phenoxypropyl)guanidine
CID 111036910
1-(3,4-dimethylphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111045047
4-[[amino-(3,4-dimethylanilino)methylidene]amino]-N-cyclopropylbutanamide
CID 111066104
2-[2-(4-bromophenyl)sulfonylethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111807871
2-[3-[ethyl(methylsulfonyl)amino]propyl]-1-prop-2-enylguanidine
CID 136700148

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine (CID 111076217) is 1-(3,4-dimethylphenyl)-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine is CCN(CCC/N=C(\N)Nc1ccc(C)c(C)c1)S(C)(=O)=O.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine?
The InChIKey is PADDYUUAVYMUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2S/c1-5-19(22(4,20)21)10-6-9-17-15(16)18-14-8-7-12(2)13(3)11-14/h7-8,11H,5-6,9-10H2,1-4H3,(H3,16,17,18).
What are the key properties of 1-(3,4-dimethylphenyl)-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine?
1-(3,4-dimethylphenyl)-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine has a molecular weight of 326.47 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine is sourced from PubChem (CID 111076217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).