N'-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethylsulfonylpropanimidamide

C15H24N2O4S — CID 126817607

IUPACN'-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethylsulfonylpropanimidamide
SMILESCCS(=O)(=O)CCC(N)=NOCCOc1c(C)cccc1C
InChIInChI=1S/C15H24N2O4S/c1-4-22(18,19)11-8-14(16)17-21-10-9-20-15-12(2)6-5-7-13(15)3/h5-7H,4,8-11H2,1-3H3,(H2,16,17)
InChIKeyNOZNUZFAAJXNTA-UHFFFAOYSA-N
MW328.43 g/mol
LogP1.80
Rot. Bonds9

About N'-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethylsulfonylpropanimidamide

N'-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethylsulfonylpropanimidamide (PubChem CID 126817607) has the molecular formula C15H24N2O4S and a molecular weight of 328.43 g/mol. Its IUPAC name is N'-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethylsulfonylpropanimidamide.

Molecular Properties

Compound NameN'-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethylsulfonylpropanimidamide
PubChem CID126817607
Molecular FormulaC15H24N2O4S
Molecular Weight328.43 g/mol
Exact Mass328.15
IUPAC NameN'-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethylsulfonylpropanimidamide
SMILESCCS(=O)(=O)CCC(N)=NOCCOc1c(C)cccc1C
InChIInChI=1S/C15H24N2O4S/c1-4-22(18,19)11-8-14(16)17-21-10-9-20-15-12(2)6-5-7-13(15)3/h5-7H,4,8-11H2,1-3H3,(H2,16,17)
InChIKeyNOZNUZFAAJXNTA-UHFFFAOYSA-N
XLogP1.80
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-amino-N-(2-chlorophenyl)-3-[2-(2,6-dimethylphenoxy)ethoxyimino]propanamide
CID 78766912
ethyl 3-(2,6-dimethylphenoxy)propanoate
CID 43173798
1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methylbenzene
CID 112613382
4-amino-N'-[2-(2,6-dimethylphenoxy)ethoxy]-1-methyl-2-oxo-1-azaspiro[4.4]non-3-ene-3-carboximidamide
CID 95349619
propyl 3-(2,6-dimethylphenoxy)propanoate
CID 78862887
1,3-dimethyl-2-propoxybenzene
CID 579040
3-(2,6-dimethylphenoxy)-N-methylpropanehydrazide
CID 116820445
3-(2,6-dimethylphenoxy)propylurea
CID 119091227
2-[2-(2-chloro-6-methylphenoxy)ethyl]guanidine;sulfuric acid
CID 161092850
6-(2,6-dimethylphenoxy)hexan-1-ol
CID 103801792
2-decoxy-1,3-dimethylbenzene
CID 83057478
1,3-dimethyl-2-(2-phenoxyethoxy)benzene
CID 78906435

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethylsulfonylpropanimidamide?
The IUPAC name of N'-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethylsulfonylpropanimidamide (CID 126817607) is N'-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethylsulfonylpropanimidamide.
What is the SMILES notation for N'-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethylsulfonylpropanimidamide?
The canonical SMILES for N'-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethylsulfonylpropanimidamide is CCS(=O)(=O)CCC(N)=NOCCOc1c(C)cccc1C.
What is the InChIKey of N'-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethylsulfonylpropanimidamide?
The InChIKey is NOZNUZFAAJXNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4S/c1-4-22(18,19)11-8-14(16)17-21-10-9-20-15-12(2)6-5-7-13(15)3/h5-7H,4,8-11H2,1-3H3,(H2,16,17).
What are the key properties of N'-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethylsulfonylpropanimidamide?
N'-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethylsulfonylpropanimidamide has a molecular weight of 328.43 g/mol, XLogP of 1.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethylsulfonylpropanimidamide is sourced from PubChem (CID 126817607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).