2-[2-[[2-(4-hydroxyphenyl)acetyl]amino]ethyldisulfanyl]ethyl 4-piperidin-1-ylbutanoate

C21H32N2O4S2 — CID 176809659

IUPAC2-[2-[[2-(4-hydroxyphenyl)acetyl]amino]ethyldisulfanyl]ethyl 4-piperidin-1-ylbutanoate
SMILESO=C(Cc1ccc(O)cc1)NCCSSCCOC(=O)CCCN1CCCCC1
InChIInChI=1S/C21H32N2O4S2/c24-19-8-6-18(7-9-19)17-20(25)22-10-15-28-29-16-14-27-21(26)5-4-13-23-11-2-1-3-12-23/h6-9,24H,1-5,10-17H2,(H,22,25)
InChIKeyPXDDFIWYTOEZAM-UHFFFAOYSA-N
MW440.63 g/mol
LogP3.24
Rot. Bonds13

About 2-[2-[[2-(4-hydroxyphenyl)acetyl]amino]ethyldisulfanyl]ethyl 4-piperidin-1-ylbutanoate

2-[2-[[2-(4-hydroxyphenyl)acetyl]amino]ethyldisulfanyl]ethyl 4-piperidin-1-ylbutanoate (PubChem CID 176809659) has the molecular formula C21H32N2O4S2 and a molecular weight of 440.63 g/mol. Its IUPAC name is 2-[2-[[2-(4-hydroxyphenyl)acetyl]amino]ethyldisulfanyl]ethyl 4-piperidin-1-ylbutanoate.

Molecular Properties

Compound Name2-[2-[[2-(4-hydroxyphenyl)acetyl]amino]ethyldisulfanyl]ethyl 4-piperidin-1-ylbutanoate
PubChem CID176809659
Molecular FormulaC21H32N2O4S2
Molecular Weight440.63 g/mol
Exact Mass440.18
IUPAC Name2-[2-[[2-(4-hydroxyphenyl)acetyl]amino]ethyldisulfanyl]ethyl 4-piperidin-1-ylbutanoate
SMILESO=C(Cc1ccc(O)cc1)NCCSSCCOC(=O)CCCN1CCCCC1
InChIInChI=1S/C21H32N2O4S2/c24-19-8-6-18(7-9-19)17-20(25)22-10-15-28-29-16-14-27-21(26)5-4-13-23-11-2-1-3-12-23/h6-9,24H,1-5,10-17H2,(H,22,25)
InChIKeyPXDDFIWYTOEZAM-UHFFFAOYSA-N
XLogP3.24
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-aminophenyl)-N-(5-piperidin-1-ylpentyl)acetamide;dihydrochloride
CID 119885427
2-(4-methoxyphenyl)-N-(3-piperidin-1-ylpropyl)acetamide
CID 92674422
2-[4-(3-piperidin-1-ylpropoxy)phenyl]acetamide
CID 68784634
2-(4-hydroxyphenyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 78823248
2-(3-hydroxyphenyl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 62992551
N-[5-(azepan-1-yl)pentyl]-4-phenoxybutanamide
CID 110443436
2-phenyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 975347
ethyl 3-[4-[3-(azepan-1-yl)propoxy]phenyl]propanoate
CID 67547983
2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethylcarbamic acid
CID 166791828
N-[(4-hydroxyphenyl)methyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide;hydrochloride
CID 22137378
N-[3-(azepan-1-yl)propyl]-2-(4-methoxy-3-methylphenyl)acetamide
CID 100689280
4-oxo-4-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethylamino]butanoic acid
CID 20986229

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(4-hydroxyphenyl)acetyl]amino]ethyldisulfanyl]ethyl 4-piperidin-1-ylbutanoate?
The IUPAC name of 2-[2-[[2-(4-hydroxyphenyl)acetyl]amino]ethyldisulfanyl]ethyl 4-piperidin-1-ylbutanoate (CID 176809659) is 2-[2-[[2-(4-hydroxyphenyl)acetyl]amino]ethyldisulfanyl]ethyl 4-piperidin-1-ylbutanoate.
What is the SMILES notation for 2-[2-[[2-(4-hydroxyphenyl)acetyl]amino]ethyldisulfanyl]ethyl 4-piperidin-1-ylbutanoate?
The canonical SMILES for 2-[2-[[2-(4-hydroxyphenyl)acetyl]amino]ethyldisulfanyl]ethyl 4-piperidin-1-ylbutanoate is O=C(Cc1ccc(O)cc1)NCCSSCCOC(=O)CCCN1CCCCC1.
What is the InChIKey of 2-[2-[[2-(4-hydroxyphenyl)acetyl]amino]ethyldisulfanyl]ethyl 4-piperidin-1-ylbutanoate?
The InChIKey is PXDDFIWYTOEZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4S2/c24-19-8-6-18(7-9-19)17-20(25)22-10-15-28-29-16-14-27-21(26)5-4-13-23-11-2-1-3-12-23/h6-9,24H,1-5,10-17H2,(H,22,25).
What are the key properties of 2-[2-[[2-(4-hydroxyphenyl)acetyl]amino]ethyldisulfanyl]ethyl 4-piperidin-1-ylbutanoate?
2-[2-[[2-(4-hydroxyphenyl)acetyl]amino]ethyldisulfanyl]ethyl 4-piperidin-1-ylbutanoate has a molecular weight of 440.63 g/mol, XLogP of 3.24, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(4-hydroxyphenyl)acetyl]amino]ethyldisulfanyl]ethyl 4-piperidin-1-ylbutanoate is sourced from PubChem (CID 176809659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).