N-[2-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethoxy]ethyl]-7,7-dimethyloctanamide

C22H44N2O3S — CID 135193572

IUPACN-[2-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethoxy]ethyl]-7,7-dimethyloctanamide
SMILESCC(C)(C)CCCCCC(=O)NCCOCCNC(=O)CCSCC(C)(C)C
InChIInChI=1S/C22H44N2O3S/c1-21(2,3)12-9-7-8-10-19(25)23-13-15-27-16-14-24-20(26)11-17-28-18-22(4,5)6/h7-18H2,1-6H3,(H,23,25)(H,24,26)
InChIKeyHFFAGSLWEJKFQD-UHFFFAOYSA-N
MW416.67 g/mol
LogP4.40
Rot. Bonds15

About N-[2-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethoxy]ethyl]-7,7-dimethyloctanamide

N-[2-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethoxy]ethyl]-7,7-dimethyloctanamide (PubChem CID 135193572) has the molecular formula C22H44N2O3S and a molecular weight of 416.67 g/mol. Its IUPAC name is N-[2-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethoxy]ethyl]-7,7-dimethyloctanamide.

Molecular Properties

Compound NameN-[2-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethoxy]ethyl]-7,7-dimethyloctanamide
PubChem CID135193572
Molecular FormulaC22H44N2O3S
Molecular Weight416.67 g/mol
Exact Mass416.31
IUPAC NameN-[2-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethoxy]ethyl]-7,7-dimethyloctanamide
SMILESCC(C)(C)CCCCCC(=O)NCCOCCNC(=O)CCSCC(C)(C)C
InChIInChI=1S/C22H44N2O3S/c1-21(2,3)12-9-7-8-10-19(25)23-13-15-27-16-14-24-20(26)11-17-28-18-22(4,5)6/h7-18H2,1-6H3,(H,23,25)(H,24,26)
InChIKeyHFFAGSLWEJKFQD-UHFFFAOYSA-N
XLogP4.40
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.67
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethoxy]ethyl]-4,4-dimethylpentanamide
CID 134167212
N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-7,7-dimethyloctanamide
CID 176614152
N-[2-(3,3-dimethylbutylamino)ethyl]-3-(2,2-dimethylpropylsulfanyl)propanamide
CID 139446931
N-[2-[2-[2-[2-[3-(tert-butylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,6-dimethylheptanamide
CID 90290747
N-(5,5-dimethylhexyl)-6,6-dimethylheptanamide
CID 155613162
N-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethoxy]ethyl]-4-(12,12-dimethyltridecanoylamino)-N'-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethylamino]-3-oxopropyl]heptanediamide
CID 170095237
N-butyl-10,10-dimethylundecanamide
CID 19922141
N-[2-(2-methoxyethoxy)ethyl]-4,4-dimethylpentanamide
CID 139430629
N'-(7,7-dimethyloctyl)-N-methyldecanediamide
CID 167085333
N-decyl-7,7-dimethyloctanamide
CID 139961894
N-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethyl]-3-methylbutanamide
CID 135139796
4,4-dimethyl-N-[2-[2-(4-oxononadecoxy)ethoxy]ethyl]pentanamide
CID 58070977

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethoxy]ethyl]-7,7-dimethyloctanamide?
The IUPAC name of N-[2-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethoxy]ethyl]-7,7-dimethyloctanamide (CID 135193572) is N-[2-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethoxy]ethyl]-7,7-dimethyloctanamide.
What is the SMILES notation for N-[2-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethoxy]ethyl]-7,7-dimethyloctanamide?
The canonical SMILES for N-[2-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethoxy]ethyl]-7,7-dimethyloctanamide is CC(C)(C)CCCCCC(=O)NCCOCCNC(=O)CCSCC(C)(C)C.
What is the InChIKey of N-[2-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethoxy]ethyl]-7,7-dimethyloctanamide?
The InChIKey is HFFAGSLWEJKFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2O3S/c1-21(2,3)12-9-7-8-10-19(25)23-13-15-27-16-14-24-20(26)11-17-28-18-22(4,5)6/h7-18H2,1-6H3,(H,23,25)(H,24,26).
What are the key properties of N-[2-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethoxy]ethyl]-7,7-dimethyloctanamide?
N-[2-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethoxy]ethyl]-7,7-dimethyloctanamide has a molecular weight of 416.67 g/mol, XLogP of 4.40, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethoxy]ethyl]-7,7-dimethyloctanamide is sourced from PubChem (CID 135193572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).