3-[3-[ethylsulfonyl(methyl)amino]propyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine

C17H30N4O3S — CID 111271661

IUPAC3-[3-[ethylsulfonyl(methyl)amino]propyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
SMILESCCS(=O)(=O)N(C)CCCN/C(=N\C)N(C)Cc1ccc(OC)cc1
InChIInChI=1S/C17H30N4O3S/c1-6-25(22,23)21(4)13-7-12-19-17(18-2)20(3)14-15-8-10-16(24-5)11-9-15/h8-11H,6-7,12-14H2,1-5H3,(H,18,19)
InChIKeyABPIEDWZPVGTBQ-UHFFFAOYSA-N
MW370.52 g/mol
LogP1.37
Rot. Bonds9

About 3-[3-[ethylsulfonyl(methyl)amino]propyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine

3-[3-[ethylsulfonyl(methyl)amino]propyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine (PubChem CID 111271661) has the molecular formula C17H30N4O3S and a molecular weight of 370.52 g/mol. Its IUPAC name is 3-[3-[ethylsulfonyl(methyl)amino]propyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[3-[ethylsulfonyl(methyl)amino]propyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
PubChem CID111271661
Molecular FormulaC17H30N4O3S
Molecular Weight370.52 g/mol
Exact Mass370.20
IUPAC Name3-[3-[ethylsulfonyl(methyl)amino]propyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
SMILESCCS(=O)(=O)N(C)CCCN/C(=N\C)N(C)Cc1ccc(OC)cc1
InChIInChI=1S/C17H30N4O3S/c1-6-25(22,23)21(4)13-7-12-19-17(18-2)20(3)14-15-8-10-16(24-5)11-9-15/h8-11H,6-7,12-14H2,1-5H3,(H,18,19)
InChIKeyABPIEDWZPVGTBQ-UHFFFAOYSA-N
XLogP1.37
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 51.37
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-[4-(diethylamino)butyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111272071
1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182997
3-[7-(dimethylamino)heptyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111271542
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111272548
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111272322
methyl 7-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111271718
1-[2-(4-chlorophenoxy)ethyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-1,2-dimethylguanidine
CID 111308188
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111271884
1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 43077238
N-[2-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111271946
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine
CID 111288531
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111275200

Frequently Asked Questions

What is the IUPAC name of 3-[3-[ethylsulfonyl(methyl)amino]propyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine?
The IUPAC name of 3-[3-[ethylsulfonyl(methyl)amino]propyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine (CID 111271661) is 3-[3-[ethylsulfonyl(methyl)amino]propyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 3-[3-[ethylsulfonyl(methyl)amino]propyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine?
The canonical SMILES for 3-[3-[ethylsulfonyl(methyl)amino]propyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine is CCS(=O)(=O)N(C)CCCN/C(=N\C)N(C)Cc1ccc(OC)cc1.
What is the InChIKey of 3-[3-[ethylsulfonyl(methyl)amino]propyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine?
The InChIKey is ABPIEDWZPVGTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3S/c1-6-25(22,23)21(4)13-7-12-19-17(18-2)20(3)14-15-8-10-16(24-5)11-9-15/h8-11H,6-7,12-14H2,1-5H3,(H,18,19).
What are the key properties of 3-[3-[ethylsulfonyl(methyl)amino]propyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine?
3-[3-[ethylsulfonyl(methyl)amino]propyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine has a molecular weight of 370.52 g/mol, XLogP of 1.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[ethylsulfonyl(methyl)amino]propyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111271661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).