N-[3-(4-hydroxyphenoxy)propyl]-N'-(2-octadecan-2-ylsulfanylethyl)oxamide

C31H54N2O4S — CID 21260066

IUPACN-[3-(4-hydroxyphenoxy)propyl]-N'-(2-octadecan-2-ylsulfanylethyl)oxamide
SMILESCCCCCCCCCCCCCCCCC(C)SCCNC(=O)C(=O)NCCCOc1ccc(O)cc1
InChIInChI=1S/C31H54N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-27(2)38-26-24-33-31(36)30(35)32-23-17-25-37-29-21-19-28(34)20-22-29/h19-22,27,34H,3-18,23-26H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyGXCXRBXFPSZVPS-UHFFFAOYSA-N
MW550.85 g/mol
LogP7.39
Rot. Bonds24

About N-[3-(4-hydroxyphenoxy)propyl]-N'-(2-octadecan-2-ylsulfanylethyl)oxamide

N-[3-(4-hydroxyphenoxy)propyl]-N'-(2-octadecan-2-ylsulfanylethyl)oxamide (PubChem CID 21260066) has the molecular formula C31H54N2O4S and a molecular weight of 550.85 g/mol. Its IUPAC name is N-[3-(4-hydroxyphenoxy)propyl]-N'-(2-octadecan-2-ylsulfanylethyl)oxamide.

Molecular Properties

Compound NameN-[3-(4-hydroxyphenoxy)propyl]-N'-(2-octadecan-2-ylsulfanylethyl)oxamide
PubChem CID21260066
Molecular FormulaC31H54N2O4S
Molecular Weight550.85 g/mol
Exact Mass550.38
IUPAC NameN-[3-(4-hydroxyphenoxy)propyl]-N'-(2-octadecan-2-ylsulfanylethyl)oxamide
SMILESCCCCCCCCCCCCCCCCC(C)SCCNC(=O)C(=O)NCCCOc1ccc(O)cc1
InChIInChI=1S/C31H54N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-27(2)38-26-24-33-31(36)30(35)32-23-17-25-37-29-21-19-28(34)20-22-29/h19-22,27,34H,3-18,23-26H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyGXCXRBXFPSZVPS-UHFFFAOYSA-N
XLogP7.39
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.85
LogP ≤ 57.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-(4-hydroxyphenoxy)propyl]-N'-(2-octadecan-2-ylsulfanylethyl)oxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(4-hydroxyphenoxy)ethylamino]-3-tetradecylurea
CID 18183789
1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-octadecan-2-yloxyethylamino)urea
CID 70180701
octadecyl N-[2-(4-hydroxyphenoxy)ethyl]carbamate
CID 18183900
N'-(4-butoxyphenyl)-N-heptyloxamide
CID 17201915
4-octadecoxyphenol
CID 22179059
4-(6-methyldecoxy)phenol
CID 14495583
4-[4-(4-methyldodecoxy)phenyl]phenol
CID 70404459
N'-(4-pentoxyphenyl)-N-(3-propan-2-yloxypropyl)oxamide
CID 126147164
1-(4-decoxyphenyl)-2-(4-hydroxyphenyl)ethane-1,2-dione
CID 101496849
3-(4-hydroxyphenoxy)-N-[(3-octadecan-3-yloxypropylcarbamoylamino)methyl]propanamide
CID 21260050
1-[2-[4-(4-hydroxyphenoxy)phenoxy]ethyl]-3-(octadecylamino)urea
CID 18183899
N-pentyl-N'-(4-propoxyphenyl)oxamide
CID 124624768

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-hydroxyphenoxy)propyl]-N'-(2-octadecan-2-ylsulfanylethyl)oxamide?
The IUPAC name of N-[3-(4-hydroxyphenoxy)propyl]-N'-(2-octadecan-2-ylsulfanylethyl)oxamide (CID 21260066) is N-[3-(4-hydroxyphenoxy)propyl]-N'-(2-octadecan-2-ylsulfanylethyl)oxamide.
What is the SMILES notation for N-[3-(4-hydroxyphenoxy)propyl]-N'-(2-octadecan-2-ylsulfanylethyl)oxamide?
The canonical SMILES for N-[3-(4-hydroxyphenoxy)propyl]-N'-(2-octadecan-2-ylsulfanylethyl)oxamide is CCCCCCCCCCCCCCCCC(C)SCCNC(=O)C(=O)NCCCOc1ccc(O)cc1.
What is the InChIKey of N-[3-(4-hydroxyphenoxy)propyl]-N'-(2-octadecan-2-ylsulfanylethyl)oxamide?
The InChIKey is GXCXRBXFPSZVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-27(2)38-26-24-33-31(36)30(35)32-23-17-25-37-29-21-19-28(34)20-22-29/h19-22,27,34H,3-18,23-26H2,1-2H3,(H,32,35)(H,33,36).
What are the key properties of N-[3-(4-hydroxyphenoxy)propyl]-N'-(2-octadecan-2-ylsulfanylethyl)oxamide?
N-[3-(4-hydroxyphenoxy)propyl]-N'-(2-octadecan-2-ylsulfanylethyl)oxamide has a molecular weight of 550.85 g/mol, XLogP of 7.39, 24 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-hydroxyphenoxy)propyl]-N'-(2-octadecan-2-ylsulfanylethyl)oxamide is sourced from PubChem (CID 21260066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).