N-(2-diethoxyphosphorylsulfanyl-1-phenylethyl)octanamide

C20H34NO4PS — CID 18378445

IUPACN-(2-diethoxyphosphorylsulfanyl-1-phenylethyl)octanamide
SMILESCCCCCCCC(=O)NC(CSP(=O)(OCC)OCC)c1ccccc1
InChIInChI=1S/C20H34NO4PS/c1-4-7-8-9-13-16-20(22)21-19(18-14-11-10-12-15-18)17-27-26(23,24-5-2)25-6-3/h10-12,14-15,19H,4-9,13,16-17H2,1-3H3,(H,21,22)
InChIKeyDTUQKYXSOKCUCQ-UHFFFAOYSA-N
MW415.54 g/mol
LogP6.12
Rot. Bonds15

About N-(2-diethoxyphosphorylsulfanyl-1-phenylethyl)octanamide

N-(2-diethoxyphosphorylsulfanyl-1-phenylethyl)octanamide (PubChem CID 18378445) has the molecular formula C20H34NO4PS and a molecular weight of 415.54 g/mol. Its IUPAC name is N-(2-diethoxyphosphorylsulfanyl-1-phenylethyl)octanamide.

Molecular Properties

Compound NameN-(2-diethoxyphosphorylsulfanyl-1-phenylethyl)octanamide
PubChem CID18378445
Molecular FormulaC20H34NO4PS
Molecular Weight415.54 g/mol
Exact Mass415.19
IUPAC NameN-(2-diethoxyphosphorylsulfanyl-1-phenylethyl)octanamide
SMILESCCCCCCCC(=O)NC(CSP(=O)(OCC)OCC)c1ccccc1
InChIInChI=1S/C20H34NO4PS/c1-4-7-8-9-13-16-20(22)21-19(18-14-11-10-12-15-18)17-27-26(23,24-5-2)25-6-3/h10-12,14-15,19H,4-9,13,16-17H2,1-3H3,(H,21,22)
InChIKeyDTUQKYXSOKCUCQ-UHFFFAOYSA-N
XLogP6.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-1-phenylethyl)octanamide
CID 113272309
[(2S)-2-[[(Z)-heptadec-8-enoyl]amino]-2-phenylethyl] dihydrogen phosphate
CID 11408727
[(2R)-2-(dodecanoylamino)-2-phenylethyl]carbamic acid
CID 67913525
[(2R)-2-(octanoylamino)-2-phenylethyl] bis(2,2,2-trichloroethyl) phosphate
CID 18339721
hydroxy-oxo-[2-phenyl-2-(tetradecanoylamino)ethyl]phosphanium
CID 57123775
N-[(1S)-1-phenylethyl]decanamide
CID 98131360
methyl (3S)-3-(pentanoylamino)-3-phenylpropanoate
CID 94017394
N-(1,2-diphenylethyl)pentanamide
CID 134014505
[(2R)-2-(6-methoxyhexanoylamino)-2-phenylethyl] dihydrogen phosphate
CID 18339793
(2S)-2-(hexanoylamino)-2-phenylacetic acid
CID 28880777
ethane;[1-(octanoylamino)-1-phenylpropan-2-yl] dihydrogen phosphate
CID 91392818
bis(2-isocyanoethyl) [(2R)-2-(octanoylamino)-2-phenylethyl] phosphite
CID 59924219

Frequently Asked Questions

What is the IUPAC name of N-(2-diethoxyphosphorylsulfanyl-1-phenylethyl)octanamide?
The IUPAC name of N-(2-diethoxyphosphorylsulfanyl-1-phenylethyl)octanamide (CID 18378445) is N-(2-diethoxyphosphorylsulfanyl-1-phenylethyl)octanamide.
What is the SMILES notation for N-(2-diethoxyphosphorylsulfanyl-1-phenylethyl)octanamide?
The canonical SMILES for N-(2-diethoxyphosphorylsulfanyl-1-phenylethyl)octanamide is CCCCCCCC(=O)NC(CSP(=O)(OCC)OCC)c1ccccc1.
What is the InChIKey of N-(2-diethoxyphosphorylsulfanyl-1-phenylethyl)octanamide?
The InChIKey is DTUQKYXSOKCUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34NO4PS/c1-4-7-8-9-13-16-20(22)21-19(18-14-11-10-12-15-18)17-27-26(23,24-5-2)25-6-3/h10-12,14-15,19H,4-9,13,16-17H2,1-3H3,(H,21,22).
What are the key properties of N-(2-diethoxyphosphorylsulfanyl-1-phenylethyl)octanamide?
N-(2-diethoxyphosphorylsulfanyl-1-phenylethyl)octanamide has a molecular weight of 415.54 g/mol, XLogP of 6.12, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-diethoxyphosphorylsulfanyl-1-phenylethyl)octanamide is sourced from PubChem (CID 18378445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).