11-[2-[4-(4-hydroxyphenoxy)phenoxy]ethylcarbamoylamino]-N-methyloctadecanamide

C34H53N3O5 — CID 70019817

IUPAC11-[2-[4-(4-hydroxyphenoxy)phenoxy]ethylcarbamoylamino]-N-methyloctadecanamide
SMILESCCCCCCCC(CCCCCCCCCC(=O)NC)NC(=O)NCCOc1ccc(Oc2ccc(O)cc2)cc1
InChIInChI=1S/C34H53N3O5/c1-3-4-5-9-12-15-28(16-13-10-7-6-8-11-14-17-33(39)35-2)37-34(40)36-26-27-41-30-22-24-32(25-23-30)42-31-20-18-29(38)19-21-31/h18-25,28,38H,3-17,26-27H2,1-2H3,(H,35,39)(H2,36,37,40)
InChIKeyZIMRXVLEFLVBNK-UHFFFAOYSA-N
MW583.81 g/mol
LogP7.85
Rot. Bonds23

About 11-[2-[4-(4-hydroxyphenoxy)phenoxy]ethylcarbamoylamino]-N-methyloctadecanamide

11-[2-[4-(4-hydroxyphenoxy)phenoxy]ethylcarbamoylamino]-N-methyloctadecanamide (PubChem CID 70019817) has the molecular formula C34H53N3O5 and a molecular weight of 583.81 g/mol. Its IUPAC name is 11-[2-[4-(4-hydroxyphenoxy)phenoxy]ethylcarbamoylamino]-N-methyloctadecanamide.

Molecular Properties

Compound Name11-[2-[4-(4-hydroxyphenoxy)phenoxy]ethylcarbamoylamino]-N-methyloctadecanamide
PubChem CID70019817
Molecular FormulaC34H53N3O5
Molecular Weight583.81 g/mol
Exact Mass583.40
IUPAC Name11-[2-[4-(4-hydroxyphenoxy)phenoxy]ethylcarbamoylamino]-N-methyloctadecanamide
SMILESCCCCCCCC(CCCCCCCCCC(=O)NC)NC(=O)NCCOc1ccc(Oc2ccc(O)cc2)cc1
InChIInChI=1S/C34H53N3O5/c1-3-4-5-9-12-15-28(16-13-10-7-6-8-11-14-17-33(39)35-2)37-34(40)36-26-27-41-30-22-24-32(25-23-30)42-31-20-18-29(38)19-21-31/h18-25,28,38H,3-17,26-27H2,1-2H3,(H,35,39)(H2,36,37,40)
InChIKeyZIMRXVLEFLVBNK-UHFFFAOYSA-N
XLogP7.85
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.81
LogP ≤ 57.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

11-[[4-(4-hydroxyphenoxy)phenyl]carbamoylamino]-N-methyloctadecanamide
CID 70020028
1-[2-[4-(4-hydroxyphenoxy)phenoxy]ethyl]-3-(octadecylamino)urea
CID 18183899
1-(6-decan-5-yloxyhexanoylamino)-3-[2-(4-hydroxyphenoxy)ethyl]urea
CID 70179783
3-[4-(4-hydroxyphenoxy)phenoxy]-N-(octadecylcarbamoyl)propanamide
CID 18183886
1-[3-[4-(4-hydroxyphenoxy)phenoxy]propanoylamino]-3-octadecylurea
CID 18183906
3-(4-hydroxyphenoxy)-N-methylpropanamide;octadecanamide
CID 18183865
1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-octadecan-2-yloxyethylamino)urea
CID 70180701
1-[2-(4-hydroxyphenoxy)ethylamino]-3-tetradecylurea
CID 18183789
3-(4-hydroxyphenoxy)-N-[(3-octadecan-3-yloxypropylcarbamoylamino)methyl]propanamide
CID 21260050
octadecyl N-[2-(4-hydroxyphenoxy)ethyl]carbamate
CID 18183900
1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-tetradecoxypropylamino)urea
CID 21259924
N-[[carbamoyl(octadecyl)amino]methyl]-3-[4-(4-hydroxyphenoxy)phenoxy]propanamide
CID 70019822

Frequently Asked Questions

What is the IUPAC name of 11-[2-[4-(4-hydroxyphenoxy)phenoxy]ethylcarbamoylamino]-N-methyloctadecanamide?
The IUPAC name of 11-[2-[4-(4-hydroxyphenoxy)phenoxy]ethylcarbamoylamino]-N-methyloctadecanamide (CID 70019817) is 11-[2-[4-(4-hydroxyphenoxy)phenoxy]ethylcarbamoylamino]-N-methyloctadecanamide.
What is the SMILES notation for 11-[2-[4-(4-hydroxyphenoxy)phenoxy]ethylcarbamoylamino]-N-methyloctadecanamide?
The canonical SMILES for 11-[2-[4-(4-hydroxyphenoxy)phenoxy]ethylcarbamoylamino]-N-methyloctadecanamide is CCCCCCCC(CCCCCCCCCC(=O)NC)NC(=O)NCCOc1ccc(Oc2ccc(O)cc2)cc1.
What is the InChIKey of 11-[2-[4-(4-hydroxyphenoxy)phenoxy]ethylcarbamoylamino]-N-methyloctadecanamide?
The InChIKey is ZIMRXVLEFLVBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53N3O5/c1-3-4-5-9-12-15-28(16-13-10-7-6-8-11-14-17-33(39)35-2)37-34(40)36-26-27-41-30-22-24-32(25-23-30)42-31-20-18-29(38)19-21-31/h18-25,28,38H,3-17,26-27H2,1-2H3,(H,35,39)(H2,36,37,40).
What are the key properties of 11-[2-[4-(4-hydroxyphenoxy)phenoxy]ethylcarbamoylamino]-N-methyloctadecanamide?
11-[2-[4-(4-hydroxyphenoxy)phenoxy]ethylcarbamoylamino]-N-methyloctadecanamide has a molecular weight of 583.81 g/mol, XLogP of 7.85, 23 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-[4-(4-hydroxyphenoxy)phenoxy]ethylcarbamoylamino]-N-methyloctadecanamide is sourced from PubChem (CID 70019817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).