1-(6-decan-5-yloxyhexanoylamino)-3-[2-(4-hydroxyphenoxy)ethyl]urea

C25H43N3O5 — CID 70179783

IUPAC1-(6-decan-5-yloxyhexanoylamino)-3-[2-(4-hydroxyphenoxy)ethyl]urea
SMILESCCCCCC(CCCC)OCCCCCC(=O)NNC(=O)NCCOc1ccc(O)cc1
InChIInChI=1S/C25H43N3O5/c1-3-5-8-12-22(11-6-4-2)32-19-10-7-9-13-24(30)27-28-25(31)26-18-20-33-23-16-14-21(29)15-17-23/h14-17,22,29H,3-13,18-20H2,1-2H3,(H,27,30)(H2,26,28,31)
InChIKeyOBUYUIIUCSSMNU-UHFFFAOYSA-N
MW465.64 g/mol
LogP4.82
Rot. Bonds18

About 1-(6-decan-5-yloxyhexanoylamino)-3-[2-(4-hydroxyphenoxy)ethyl]urea

1-(6-decan-5-yloxyhexanoylamino)-3-[2-(4-hydroxyphenoxy)ethyl]urea (PubChem CID 70179783) has the molecular formula C25H43N3O5 and a molecular weight of 465.64 g/mol. Its IUPAC name is 1-(6-decan-5-yloxyhexanoylamino)-3-[2-(4-hydroxyphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-(6-decan-5-yloxyhexanoylamino)-3-[2-(4-hydroxyphenoxy)ethyl]urea
PubChem CID70179783
Molecular FormulaC25H43N3O5
Molecular Weight465.64 g/mol
Exact Mass465.32
IUPAC Name1-(6-decan-5-yloxyhexanoylamino)-3-[2-(4-hydroxyphenoxy)ethyl]urea
SMILESCCCCCC(CCCC)OCCCCCC(=O)NNC(=O)NCCOc1ccc(O)cc1
InChIInChI=1S/C25H43N3O5/c1-3-5-8-12-22(11-6-4-2)32-19-10-7-9-13-24(30)27-28-25(31)26-18-20-33-23-16-14-21(29)15-17-23/h14-17,22,29H,3-13,18-20H2,1-2H3,(H,27,30)(H2,26,28,31)
InChIKeyOBUYUIIUCSSMNU-UHFFFAOYSA-N
XLogP4.82
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxyphenoxy)-N-[(3-octadecan-3-yloxypropylcarbamoylamino)methyl]propanamide
CID 21260050
1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-tetradecoxypropylamino)urea
CID 21259924
1-[3-[4-(4-hydroxyphenoxy)phenoxy]propanoylamino]-3-octadecylurea
CID 18183906
11-[2-[4-(4-hydroxyphenoxy)phenoxy]ethylcarbamoylamino]-N-methyloctadecanamide
CID 70019817
1-[2-(4-hydroxyphenoxy)ethylamino]-3-tetradecylurea
CID 18183789
N'-heptanoyl-4-hexoxybenzohydrazide
CID 54789289
1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-octadecan-2-yloxyethylamino)urea
CID 70180701
1-[2-[4-(4-hydroxyphenoxy)phenoxy]ethyl]-3-(octadecylamino)urea
CID 18183899
octadecyl N-[2-(4-hydroxyphenoxy)ethyl]carbamate
CID 18183900
N'-heptanoyl-4-(3-methylbutoxy)benzohydrazide
CID 54789257
N-[4-[2-(4-hexoxybenzoyl)hydrazinyl]-4-oxobutyl]benzamide
CID 29264757
2-(4-hydroxyphenoxy)-N-[(2-octadecan-2-yloxyethylcarbamoylamino)methyl]acetamide
CID 21260208

Frequently Asked Questions

What is the IUPAC name of 1-(6-decan-5-yloxyhexanoylamino)-3-[2-(4-hydroxyphenoxy)ethyl]urea?
The IUPAC name of 1-(6-decan-5-yloxyhexanoylamino)-3-[2-(4-hydroxyphenoxy)ethyl]urea (CID 70179783) is 1-(6-decan-5-yloxyhexanoylamino)-3-[2-(4-hydroxyphenoxy)ethyl]urea.
What is the SMILES notation for 1-(6-decan-5-yloxyhexanoylamino)-3-[2-(4-hydroxyphenoxy)ethyl]urea?
The canonical SMILES for 1-(6-decan-5-yloxyhexanoylamino)-3-[2-(4-hydroxyphenoxy)ethyl]urea is CCCCCC(CCCC)OCCCCCC(=O)NNC(=O)NCCOc1ccc(O)cc1.
What is the InChIKey of 1-(6-decan-5-yloxyhexanoylamino)-3-[2-(4-hydroxyphenoxy)ethyl]urea?
The InChIKey is OBUYUIIUCSSMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N3O5/c1-3-5-8-12-22(11-6-4-2)32-19-10-7-9-13-24(30)27-28-25(31)26-18-20-33-23-16-14-21(29)15-17-23/h14-17,22,29H,3-13,18-20H2,1-2H3,(H,27,30)(H2,26,28,31).
What are the key properties of 1-(6-decan-5-yloxyhexanoylamino)-3-[2-(4-hydroxyphenoxy)ethyl]urea?
1-(6-decan-5-yloxyhexanoylamino)-3-[2-(4-hydroxyphenoxy)ethyl]urea has a molecular weight of 465.64 g/mol, XLogP of 4.82, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-decan-5-yloxyhexanoylamino)-3-[2-(4-hydroxyphenoxy)ethyl]urea is sourced from PubChem (CID 70179783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).