N-[11-[2-[2-(1-hydroxyethoxy)ethoxy]ethoxy]undecyl]-3-sulfanylpropanamide

C20H41NO5S — CID 87856363

IUPACN-[11-[2-[2-(1-hydroxyethoxy)ethoxy]ethoxy]undecyl]-3-sulfanylpropanamide
SMILESCC(O)OCCOCCOCCCCCCCCCCCNC(=O)CCS
InChIInChI=1S/C20H41NO5S/c1-19(22)26-17-16-25-15-14-24-13-10-8-6-4-2-3-5-7-9-12-21-20(23)11-18-27/h19,22,27H,2-18H2,1H3,(H,21,23)
InChIKeyQTROKFDFTJKNDB-UHFFFAOYSA-N
MW407.62 g/mol
LogP3.32
Rot. Bonds21

About N-[11-[2-[2-(1-hydroxyethoxy)ethoxy]ethoxy]undecyl]-3-sulfanylpropanamide

N-[11-[2-[2-(1-hydroxyethoxy)ethoxy]ethoxy]undecyl]-3-sulfanylpropanamide (PubChem CID 87856363) has the molecular formula C20H41NO5S and a molecular weight of 407.62 g/mol. Its IUPAC name is N-[11-[2-[2-(1-hydroxyethoxy)ethoxy]ethoxy]undecyl]-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-[11-[2-[2-(1-hydroxyethoxy)ethoxy]ethoxy]undecyl]-3-sulfanylpropanamide
PubChem CID87856363
Molecular FormulaC20H41NO5S
Molecular Weight407.62 g/mol
Exact Mass407.27
IUPAC NameN-[11-[2-[2-(1-hydroxyethoxy)ethoxy]ethoxy]undecyl]-3-sulfanylpropanamide
SMILESCC(O)OCCOCCOCCCCCCCCCCCNC(=O)CCS
InChIInChI=1S/C20H41NO5S/c1-19(22)26-17-16-25-15-14-24-13-10-8-6-4-2-3-5-7-9-12-21-20(23)11-18-27/h19,22,27H,2-18H2,1H3,(H,21,23)
InChIKeyQTROKFDFTJKNDB-UHFFFAOYSA-N
XLogP3.32
TPSA77.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.62
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-[2-(3-formamidopropoxy)ethoxy]ethoxy]propyl]-3-sulfanylpropanamide
CID 126759423
N-(7-methyloctyl)-3-sulfanylpropanamide
CID 107818548
N-[2-(2-methoxyethoxy)ethyl]-3-sulfanylpropanamide
CID 107027119
N-[4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]butyl]-11-sulfanylundecanamide
CID 101252962
3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[2-(3-sulfanylpropanoylamino)ethyl]propanamide
CID 101361634
6-methyl-N-[3-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]propyl]heptanamide
CID 130253038
3-methyl-N-[6-[2-(3-oxobutoxy)ethoxy]hexyl]butanamide
CID 154642812
N-[5-[2-(5-acetamidopentoxy)ethoxy]pentyl]-2-propan-2-yloxyacetamide
CID 142616275
N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-16-sulfanylhexadecanamide
CID 101129520
bis(1-(2-hexoxyethoxy)ethanol);pentanedioic acid
CID 88821065
N-[2-oxo-2-(4-propan-2-yloxybutylamino)ethyl]-6-propan-2-yloxyhexanamide
CID 166698453
N-[5-[2-(6-methylheptoxy)ethoxy]pentyl]-2-propan-2-yloxyacetamide
CID 138727601

Frequently Asked Questions

What is the IUPAC name of N-[11-[2-[2-(1-hydroxyethoxy)ethoxy]ethoxy]undecyl]-3-sulfanylpropanamide?
The IUPAC name of N-[11-[2-[2-(1-hydroxyethoxy)ethoxy]ethoxy]undecyl]-3-sulfanylpropanamide (CID 87856363) is N-[11-[2-[2-(1-hydroxyethoxy)ethoxy]ethoxy]undecyl]-3-sulfanylpropanamide.
What is the SMILES notation for N-[11-[2-[2-(1-hydroxyethoxy)ethoxy]ethoxy]undecyl]-3-sulfanylpropanamide?
The canonical SMILES for N-[11-[2-[2-(1-hydroxyethoxy)ethoxy]ethoxy]undecyl]-3-sulfanylpropanamide is CC(O)OCCOCCOCCCCCCCCCCCNC(=O)CCS.
What is the InChIKey of N-[11-[2-[2-(1-hydroxyethoxy)ethoxy]ethoxy]undecyl]-3-sulfanylpropanamide?
The InChIKey is QTROKFDFTJKNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41NO5S/c1-19(22)26-17-16-25-15-14-24-13-10-8-6-4-2-3-5-7-9-12-21-20(23)11-18-27/h19,22,27H,2-18H2,1H3,(H,21,23).
What are the key properties of N-[11-[2-[2-(1-hydroxyethoxy)ethoxy]ethoxy]undecyl]-3-sulfanylpropanamide?
N-[11-[2-[2-(1-hydroxyethoxy)ethoxy]ethoxy]undecyl]-3-sulfanylpropanamide has a molecular weight of 407.62 g/mol, XLogP of 3.32, 21 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[11-[2-[2-(1-hydroxyethoxy)ethoxy]ethoxy]undecyl]-3-sulfanylpropanamide is sourced from PubChem (CID 87856363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).