3-(4-hydroxyphenoxy)-N-[(3-octadecan-3-yloxypropylcarbamoylamino)methyl]propanamide

C32H57N3O5 — CID 21260050

IUPAC3-(4-hydroxyphenoxy)-N-[(3-octadecan-3-yloxypropylcarbamoylamino)methyl]propanamide
SMILESCCCCCCCCCCCCCCCC(CC)OCCCNC(=O)NCNC(=O)CCOc1ccc(O)cc1
InChIInChI=1S/C32H57N3O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-29(4-2)39-25-17-24-33-32(38)35-27-34-31(37)23-26-40-30-21-19-28(36)20-22-30/h19-22,29,36H,3-18,23-27H2,1-2H3,(H,34,37)(H2,33,35,38)
InChIKeyFQBAKGTWCABBMB-UHFFFAOYSA-N
MW563.82 g/mol
LogP7.20
Rot. Bonds26

About 3-(4-hydroxyphenoxy)-N-[(3-octadecan-3-yloxypropylcarbamoylamino)methyl]propanamide

3-(4-hydroxyphenoxy)-N-[(3-octadecan-3-yloxypropylcarbamoylamino)methyl]propanamide (PubChem CID 21260050) has the molecular formula C32H57N3O5 and a molecular weight of 563.82 g/mol. Its IUPAC name is 3-(4-hydroxyphenoxy)-N-[(3-octadecan-3-yloxypropylcarbamoylamino)methyl]propanamide.

Molecular Properties

Compound Name3-(4-hydroxyphenoxy)-N-[(3-octadecan-3-yloxypropylcarbamoylamino)methyl]propanamide
PubChem CID21260050
Molecular FormulaC32H57N3O5
Molecular Weight563.82 g/mol
Exact Mass563.43
IUPAC Name3-(4-hydroxyphenoxy)-N-[(3-octadecan-3-yloxypropylcarbamoylamino)methyl]propanamide
SMILESCCCCCCCCCCCCCCCC(CC)OCCCNC(=O)NCNC(=O)CCOc1ccc(O)cc1
InChIInChI=1S/C32H57N3O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-29(4-2)39-25-17-24-33-32(38)35-27-34-31(37)23-26-40-30-21-19-28(36)20-22-30/h19-22,29,36H,3-18,23-27H2,1-2H3,(H,34,37)(H2,33,35,38)
InChIKeyFQBAKGTWCABBMB-UHFFFAOYSA-N
XLogP7.20
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.82
LogP ≤ 57.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(6-decan-5-yloxyhexanoylamino)-3-[2-(4-hydroxyphenoxy)ethyl]urea
CID 70179783
2-(4-hydroxyphenoxy)-N-[(2-octadecan-2-yloxyethylcarbamoylamino)methyl]acetamide
CID 21260208
3-[4-(4-hydroxyphenoxy)phenoxy]-N-(octadecylcarbamoyl)propanamide
CID 18183886
1-[3-[4-(4-hydroxyphenoxy)phenoxy]propanoylamino]-3-octadecylurea
CID 18183906
1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-tetradecoxypropylamino)urea
CID 21259924
1-[2-(4-hydroxyphenoxy)ethylamino]-3-tetradecylurea
CID 18183789
N-(acetamidomethyl)-3-(4-hydroxyphenoxy)propanamide
CID 59938054
11-[2-[4-(4-hydroxyphenoxy)phenoxy]ethylcarbamoylamino]-N-methyloctadecanamide
CID 70019817
1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-octadecan-2-yloxyethylamino)urea
CID 70180701
N-decyl-3-(4-ethylphenoxy)propanamide
CID 108795844
N-[3-(4-hydroxyphenoxy)propyl]-N'-(2-octadecan-2-ylsulfanylethyl)oxamide
CID 21260066
1-[2-[4-(4-hydroxyphenoxy)phenoxy]ethyl]-3-(octadecylamino)urea
CID 18183899

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenoxy)-N-[(3-octadecan-3-yloxypropylcarbamoylamino)methyl]propanamide?
The IUPAC name of 3-(4-hydroxyphenoxy)-N-[(3-octadecan-3-yloxypropylcarbamoylamino)methyl]propanamide (CID 21260050) is 3-(4-hydroxyphenoxy)-N-[(3-octadecan-3-yloxypropylcarbamoylamino)methyl]propanamide.
What is the SMILES notation for 3-(4-hydroxyphenoxy)-N-[(3-octadecan-3-yloxypropylcarbamoylamino)methyl]propanamide?
The canonical SMILES for 3-(4-hydroxyphenoxy)-N-[(3-octadecan-3-yloxypropylcarbamoylamino)methyl]propanamide is CCCCCCCCCCCCCCCC(CC)OCCCNC(=O)NCNC(=O)CCOc1ccc(O)cc1.
What is the InChIKey of 3-(4-hydroxyphenoxy)-N-[(3-octadecan-3-yloxypropylcarbamoylamino)methyl]propanamide?
The InChIKey is FQBAKGTWCABBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H57N3O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-29(4-2)39-25-17-24-33-32(38)35-27-34-31(37)23-26-40-30-21-19-28(36)20-22-30/h19-22,29,36H,3-18,23-27H2,1-2H3,(H,34,37)(H2,33,35,38).
What are the key properties of 3-(4-hydroxyphenoxy)-N-[(3-octadecan-3-yloxypropylcarbamoylamino)methyl]propanamide?
3-(4-hydroxyphenoxy)-N-[(3-octadecan-3-yloxypropylcarbamoylamino)methyl]propanamide has a molecular weight of 563.82 g/mol, XLogP of 7.20, 26 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenoxy)-N-[(3-octadecan-3-yloxypropylcarbamoylamino)methyl]propanamide is sourced from PubChem (CID 21260050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).