1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine

C17H28F2N4O3S — CID 111288531

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine
SMILESCCN(CCCN/C(=N\C)N(C)Cc1ccc(OC(F)F)cc1)S(C)(=O)=O
InChIInChI=1S/C17H28F2N4O3S/c1-5-23(27(4,24)25)12-6-11-21-17(20-2)22(3)13-14-7-9-15(10-8-14)26-16(18)19/h7-10,16H,5-6,11-13H2,1-4H3,(H,20,21)
InChIKeyIDKHLCJHNYMPFG-UHFFFAOYSA-N
MW406.50 g/mol
LogP1.97
Rot. Bonds10

About 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine

1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine (PubChem CID 111288531) has the molecular formula C17H28F2N4O3S and a molecular weight of 406.50 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine
PubChem CID111288531
Molecular FormulaC17H28F2N4O3S
Molecular Weight406.50 g/mol
Exact Mass406.19
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine
SMILESCCN(CCCN/C(=N\C)N(C)Cc1ccc(OC(F)F)cc1)S(C)(=O)=O
InChIInChI=1S/C17H28F2N4O3S/c1-5-23(27(4,24)25)12-6-11-21-17(20-2)22(3)13-14-7-9-15(10-8-14)26-16(18)19/h7-10,16H,5-6,11-13H2,1-4H3,(H,20,21)
InChIKeyIDKHLCJHNYMPFG-UHFFFAOYSA-N
XLogP1.97
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 51.97
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-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 111307694
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111514389
3-[3-(benzenesulfonyl)propyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288558
1-[(3-chlorophenyl)methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine
CID 111305821
3-[3-[ethylsulfonyl(methyl)amino]propyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111271661
N-[4-[2-[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111287683
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111287916
3-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111282421
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111287707
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine
CID 111287775
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111288369
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111275200

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine (CID 111288531) is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine is CCN(CCCN/C(=N\C)N(C)Cc1ccc(OC(F)F)cc1)S(C)(=O)=O.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine?
The InChIKey is IDKHLCJHNYMPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F2N4O3S/c1-5-23(27(4,24)25)12-6-11-21-17(20-2)22(3)13-14-7-9-15(10-8-14)26-16(18)19/h7-10,16H,5-6,11-13H2,1-4H3,(H,20,21).
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine?
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine has a molecular weight of 406.50 g/mol, XLogP of 1.97, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111288531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).