4-[[2-formyl-6-(7-hydroxyheptylsulfanyl)phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide

C22H34N2O4S — CID 166921341

IUPAC4-[[2-formyl-6-(7-hydroxyheptylsulfanyl)phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)N(C)Cc1c(C=O)cccc1SCCCCCCCO
InChIInChI=1S/C22H34N2O4S/c1-23-22(28)12-11-19(17-27)24(2)15-20-18(16-26)9-8-10-21(20)29-14-7-5-3-4-6-13-25/h8-10,16-17,19,25H,3-7,11-15H2,1-2H3,(H,23,28)
InChIKeyLOYFPMHXSJIYPB-UHFFFAOYSA-N
MW422.59 g/mol
LogP3.06
Rot. Bonds16

About 4-[[2-formyl-6-(7-hydroxyheptylsulfanyl)phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide

4-[[2-formyl-6-(7-hydroxyheptylsulfanyl)phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide (PubChem CID 166921341) has the molecular formula C22H34N2O4S and a molecular weight of 422.59 g/mol. Its IUPAC name is 4-[[2-formyl-6-(7-hydroxyheptylsulfanyl)phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name4-[[2-formyl-6-(7-hydroxyheptylsulfanyl)phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
PubChem CID166921341
Molecular FormulaC22H34N2O4S
Molecular Weight422.59 g/mol
Exact Mass422.22
IUPAC Name4-[[2-formyl-6-(7-hydroxyheptylsulfanyl)phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)N(C)Cc1c(C=O)cccc1SCCCCCCCO
InChIInChI=1S/C22H34N2O4S/c1-23-22(28)12-11-19(17-27)24(2)15-20-18(16-26)9-8-10-21(20)29-14-7-5-3-4-6-13-25/h8-10,16-17,19,25H,3-7,11-15H2,1-2H3,(H,23,28)
InChIKeyLOYFPMHXSJIYPB-UHFFFAOYSA-N
XLogP3.06
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.59
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[8-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]octylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 154690006
4-[[2-formyl-6-[2-(3-piperazin-1-ylpropoxy)ethylsulfanyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166921392
2-[[2-(7-anilinoheptylsulfanyl)-6-formylphenyl]methyl-methylamino]pentanedial
CID 166921391
4-[[2-[2-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]ethoxy]ethylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 154689385
2-[[2-[12-(diethylamino)dodecylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166921334
2-[[2-[7-(3-azabicyclo[3.1.0]hexan-3-yl)heptylsulfanyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166920982
2-[[2-[8-[4-(4-fluorophenyl)piperazin-1-yl]octylsulfanyl]-6-formylphenyl]methyl-methylamino]pentanedial
CID 166921225
4-[7-[3-[2-[2-[2-[3-[3-formyl-2-[[methyl-[5-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 153393771
4-[[2-[8-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]oct-1-ynyl]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 167279969
2-[2-[4-[(cyclohexylamino)methyl]phenyl]ethylsulfanyl]-6-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]benzamide
CID 154689621
4-[7-[12-[di(propan-2-yl)amino]dodecylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166921057
4-[7-[8-[di(propan-2-yl)amino]octylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166921154

Frequently Asked Questions

What is the IUPAC name of 4-[[2-formyl-6-(7-hydroxyheptylsulfanyl)phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
The IUPAC name of 4-[[2-formyl-6-(7-hydroxyheptylsulfanyl)phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide (CID 166921341) is 4-[[2-formyl-6-(7-hydroxyheptylsulfanyl)phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 4-[[2-formyl-6-(7-hydroxyheptylsulfanyl)phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
The canonical SMILES for 4-[[2-formyl-6-(7-hydroxyheptylsulfanyl)phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide is CNC(=O)CCC(C=O)N(C)Cc1c(C=O)cccc1SCCCCCCCO.
What is the InChIKey of 4-[[2-formyl-6-(7-hydroxyheptylsulfanyl)phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
The InChIKey is LOYFPMHXSJIYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O4S/c1-23-22(28)12-11-19(17-27)24(2)15-20-18(16-26)9-8-10-21(20)29-14-7-5-3-4-6-13-25/h8-10,16-17,19,25H,3-7,11-15H2,1-2H3,(H,23,28).
What are the key properties of 4-[[2-formyl-6-(7-hydroxyheptylsulfanyl)phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
4-[[2-formyl-6-(7-hydroxyheptylsulfanyl)phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide has a molecular weight of 422.59 g/mol, XLogP of 3.06, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-formyl-6-(7-hydroxyheptylsulfanyl)phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 166921341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).