1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-tetradecoxypropylamino)urea

C26H47N3O4 — CID 21259924

IUPAC1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-tetradecoxypropylamino)urea
SMILESCCCCCCCCCCCCCCOC(CC)NNC(=O)NCCOc1ccc(O)cc1
InChIInChI=1S/C26H47N3O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-21-33-25(4-2)28-29-26(31)27-20-22-32-24-18-16-23(30)17-19-24/h16-19,25,28,30H,3-15,20-22H2,1-2H3,(H2,27,29,31)
InChIKeyJXRCQPFPMTVAOD-UHFFFAOYSA-N
MW465.68 g/mol
LogP6.03
Rot. Bonds21

About 1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-tetradecoxypropylamino)urea

1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-tetradecoxypropylamino)urea (PubChem CID 21259924) has the molecular formula C26H47N3O4 and a molecular weight of 465.68 g/mol. Its IUPAC name is 1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-tetradecoxypropylamino)urea.

Molecular Properties

Compound Name1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-tetradecoxypropylamino)urea
PubChem CID21259924
Molecular FormulaC26H47N3O4
Molecular Weight465.68 g/mol
Exact Mass465.36
IUPAC Name1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-tetradecoxypropylamino)urea
SMILESCCCCCCCCCCCCCCOC(CC)NNC(=O)NCCOc1ccc(O)cc1
InChIInChI=1S/C26H47N3O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-21-33-25(4-2)28-29-26(31)27-20-22-32-24-18-16-23(30)17-19-24/h16-19,25,28,30H,3-15,20-22H2,1-2H3,(H2,27,29,31)
InChIKeyJXRCQPFPMTVAOD-UHFFFAOYSA-N
XLogP6.03
TPSA91.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.68
LogP ≤ 56.03
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-octadecan-2-yloxyethylamino)urea
CID 70180701
1-[2-(4-hydroxyphenoxy)ethylamino]-3-tetradecylurea
CID 18183789
1-(6-decan-5-yloxyhexanoylamino)-3-[2-(4-hydroxyphenoxy)ethyl]urea
CID 70179783
1-[2-[4-(4-hydroxyphenoxy)phenoxy]ethyl]-3-(octadecylamino)urea
CID 18183899
octadecyl N-[2-(4-hydroxyphenoxy)ethyl]carbamate
CID 18183900
1-(4-decoxyphenyl)-2-(4-hydroxyphenyl)ethane-1,2-dione
CID 101496849
4-octadecoxyphenol
CID 22179059
3-(4-hydroxyphenoxy)-N-[(3-octadecan-3-yloxypropylcarbamoylamino)methyl]propanamide
CID 21260050
1-[3-[4-(4-hydroxyphenoxy)phenoxy]propanoylamino]-3-octadecylurea
CID 18183906
3-[4-(4-hydroxyphenoxy)phenoxy]-N-(octadecylcarbamoyl)propanamide
CID 18183886
11-[2-[4-(4-hydroxyphenoxy)phenoxy]ethylcarbamoylamino]-N-methyloctadecanamide
CID 70019817
4-[(4-hydroxyphenyl)-(4-octoxyphenyl)methyl]phenol
CID 139680451

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-tetradecoxypropylamino)urea?
The IUPAC name of 1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-tetradecoxypropylamino)urea (CID 21259924) is 1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-tetradecoxypropylamino)urea.
What is the SMILES notation for 1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-tetradecoxypropylamino)urea?
The canonical SMILES for 1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-tetradecoxypropylamino)urea is CCCCCCCCCCCCCCOC(CC)NNC(=O)NCCOc1ccc(O)cc1.
What is the InChIKey of 1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-tetradecoxypropylamino)urea?
The InChIKey is JXRCQPFPMTVAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N3O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-21-33-25(4-2)28-29-26(31)27-20-22-32-24-18-16-23(30)17-19-24/h16-19,25,28,30H,3-15,20-22H2,1-2H3,(H2,27,29,31).
What are the key properties of 1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-tetradecoxypropylamino)urea?
1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-tetradecoxypropylamino)urea has a molecular weight of 465.68 g/mol, XLogP of 6.03, 21 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-hydroxyphenoxy)ethyl]-3-(1-tetradecoxypropylamino)urea is sourced from PubChem (CID 21259924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).