2-(4-hydroxyphenoxy)-N-[(2-octadecan-2-yloxyethylcarbamoylamino)methyl]acetamide

C30H53N3O5 — CID 21260208

IUPAC2-(4-hydroxyphenoxy)-N-[(2-octadecan-2-yloxyethylcarbamoylamino)methyl]acetamide
SMILESCCCCCCCCCCCCCCCCC(C)OCCNC(=O)NCNC(=O)COc1ccc(O)cc1
InChIInChI=1S/C30H53N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(2)37-23-22-31-30(36)33-25-32-29(35)24-38-28-20-18-27(34)19-21-28/h18-21,26,34H,3-17,22-25H2,1-2H3,(H,32,35)(H2,31,33,36)
InChIKeyYIFCPBVYQJAJBZ-UHFFFAOYSA-N
MW535.77 g/mol
LogP6.42
Rot. Bonds24

About 2-(4-hydroxyphenoxy)-N-[(2-octadecan-2-yloxyethylcarbamoylamino)methyl]acetamide

2-(4-hydroxyphenoxy)-N-[(2-octadecan-2-yloxyethylcarbamoylamino)methyl]acetamide (PubChem CID 21260208) has the molecular formula C30H53N3O5 and a molecular weight of 535.77 g/mol. Its IUPAC name is 2-(4-hydroxyphenoxy)-N-[(2-octadecan-2-yloxyethylcarbamoylamino)methyl]acetamide.

Molecular Properties

Compound Name2-(4-hydroxyphenoxy)-N-[(2-octadecan-2-yloxyethylcarbamoylamino)methyl]acetamide
PubChem CID21260208
Molecular FormulaC30H53N3O5
Molecular Weight535.77 g/mol
Exact Mass535.40
IUPAC Name2-(4-hydroxyphenoxy)-N-[(2-octadecan-2-yloxyethylcarbamoylamino)methyl]acetamide
SMILESCCCCCCCCCCCCCCCCC(C)OCCNC(=O)NCNC(=O)COc1ccc(O)cc1
InChIInChI=1S/C30H53N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(2)37-23-22-31-30(36)33-25-32-29(35)24-38-28-20-18-27(34)19-21-28/h18-21,26,34H,3-17,22-25H2,1-2H3,(H,32,35)(H2,31,33,36)
InChIKeyYIFCPBVYQJAJBZ-UHFFFAOYSA-N
XLogP6.42
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.77
LogP ≤ 56.42
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

3-(4-hydroxyphenoxy)-N-[(3-octadecan-3-yloxypropylcarbamoylamino)methyl]propanamide
CID 21260050
N'-[4-(4-hydroxyphenoxy)phenyl]-N-(2-octadecan-2-yloxyethyl)propanediamide
CID 21260071
1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-octadecan-2-yloxyethylamino)urea
CID 70180701
2-(4-hydroxyphenoxy)-N-(2-methoxyethyl)acetamide
CID 61485470
1-(6-decan-5-yloxyhexanoylamino)-3-[2-(4-hydroxyphenoxy)ethyl]urea
CID 70179783
1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-tetradecoxypropylamino)urea
CID 21259924
11-[2-[4-(4-hydroxyphenoxy)phenoxy]ethylcarbamoylamino]-N-methyloctadecanamide
CID 70019817
1-[2-(4-hydroxyphenoxy)ethylamino]-3-tetradecylurea
CID 18183789
1-[2-[4-(4-hydroxyphenoxy)phenoxy]ethyl]-3-(octadecylamino)urea
CID 18183899
3-[4-(4-hydroxyphenoxy)phenoxy]-N-(octadecylcarbamoyl)propanamide
CID 18183886
N-[3-(4-hydroxyphenoxy)propyl]-N'-(2-octadecan-2-ylsulfanylethyl)oxamide
CID 21260066
octadecyl N-[2-(4-hydroxyphenoxy)ethyl]carbamate
CID 18183900

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenoxy)-N-[(2-octadecan-2-yloxyethylcarbamoylamino)methyl]acetamide?
The IUPAC name of 2-(4-hydroxyphenoxy)-N-[(2-octadecan-2-yloxyethylcarbamoylamino)methyl]acetamide (CID 21260208) is 2-(4-hydroxyphenoxy)-N-[(2-octadecan-2-yloxyethylcarbamoylamino)methyl]acetamide.
What is the SMILES notation for 2-(4-hydroxyphenoxy)-N-[(2-octadecan-2-yloxyethylcarbamoylamino)methyl]acetamide?
The canonical SMILES for 2-(4-hydroxyphenoxy)-N-[(2-octadecan-2-yloxyethylcarbamoylamino)methyl]acetamide is CCCCCCCCCCCCCCCCC(C)OCCNC(=O)NCNC(=O)COc1ccc(O)cc1.
What is the InChIKey of 2-(4-hydroxyphenoxy)-N-[(2-octadecan-2-yloxyethylcarbamoylamino)methyl]acetamide?
The InChIKey is YIFCPBVYQJAJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(2)37-23-22-31-30(36)33-25-32-29(35)24-38-28-20-18-27(34)19-21-28/h18-21,26,34H,3-17,22-25H2,1-2H3,(H,32,35)(H2,31,33,36).
What are the key properties of 2-(4-hydroxyphenoxy)-N-[(2-octadecan-2-yloxyethylcarbamoylamino)methyl]acetamide?
2-(4-hydroxyphenoxy)-N-[(2-octadecan-2-yloxyethylcarbamoylamino)methyl]acetamide has a molecular weight of 535.77 g/mol, XLogP of 6.42, 24 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenoxy)-N-[(2-octadecan-2-yloxyethylcarbamoylamino)methyl]acetamide is sourced from PubChem (CID 21260208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).