1-docosyl-1-[3-(4-hydroxyphenyl)propyl]urea

C32H58N2O2 — CID 70039834

IUPAC1-docosyl-1-[3-(4-hydroxyphenyl)propyl]urea
SMILESCCCCCCCCCCCCCCCCCCCCCCN(CCCc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C32H58N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-34(32(33)36)29-22-23-30-24-26-31(35)27-25-30/h24-27,35H,2-23,28-29H2,1H3,(H2,33,36)
InChIKeyCQBRCBGFBWUOFI-UHFFFAOYSA-N
MW502.83 g/mol
LogP9.53
Rot. Bonds25

About 1-docosyl-1-[3-(4-hydroxyphenyl)propyl]urea

1-docosyl-1-[3-(4-hydroxyphenyl)propyl]urea (PubChem CID 70039834) has the molecular formula C32H58N2O2 and a molecular weight of 502.83 g/mol. Its IUPAC name is 1-docosyl-1-[3-(4-hydroxyphenyl)propyl]urea.

Molecular Properties

Compound Name1-docosyl-1-[3-(4-hydroxyphenyl)propyl]urea
PubChem CID70039834
Molecular FormulaC32H58N2O2
Molecular Weight502.83 g/mol
Exact Mass502.45
IUPAC Name1-docosyl-1-[3-(4-hydroxyphenyl)propyl]urea
SMILESCCCCCCCCCCCCCCCCCCCCCCN(CCCc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C32H58N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-34(32(33)36)29-22-23-30-24-26-31(35)27-25-30/h24-27,35H,2-23,28-29H2,1H3,(H2,33,36)
InChIKeyCQBRCBGFBWUOFI-UHFFFAOYSA-N
XLogP9.53
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.83
LogP ≤ 59.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[6-[carbamoyl(octadecyl)amino]hexyl]-1-octadecylurea
CID 87213493
1-butyl-1-dodecylurea
CID 168918855
methanolate;nickel(3+);4-octylphenol
CID 159960852
N-carbamoyl-N-dodecyl-2-(4-hydroxyphenyl)acetamide
CID 70018191
1,1-di(tetradecyl)urea;1,2-xylene
CID 66809086
tris(4-octylphenol);propane
CID 90866185
CID 162318522
CID 162318522
nickel;4-octylphenol
CID 87833867
calcium;hydride;4-octylphenol
CID 173256756
calcium;hydride;4-tetradecylphenol
CID 174582359
barium(2+);hydride;4-nonylphenol
CID 173156845
4-[2-(4-pentylphenyl)ethyl]phenol
CID 57152203

Frequently Asked Questions

What is the IUPAC name of 1-docosyl-1-[3-(4-hydroxyphenyl)propyl]urea?
The IUPAC name of 1-docosyl-1-[3-(4-hydroxyphenyl)propyl]urea (CID 70039834) is 1-docosyl-1-[3-(4-hydroxyphenyl)propyl]urea.
What is the SMILES notation for 1-docosyl-1-[3-(4-hydroxyphenyl)propyl]urea?
The canonical SMILES for 1-docosyl-1-[3-(4-hydroxyphenyl)propyl]urea is CCCCCCCCCCCCCCCCCCCCCCN(CCCc1ccc(O)cc1)C(N)=O.
What is the InChIKey of 1-docosyl-1-[3-(4-hydroxyphenyl)propyl]urea?
The InChIKey is CQBRCBGFBWUOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-34(32(33)36)29-22-23-30-24-26-31(35)27-25-30/h24-27,35H,2-23,28-29H2,1H3,(H2,33,36).
What are the key properties of 1-docosyl-1-[3-(4-hydroxyphenyl)propyl]urea?
1-docosyl-1-[3-(4-hydroxyphenyl)propyl]urea has a molecular weight of 502.83 g/mol, XLogP of 9.53, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-docosyl-1-[3-(4-hydroxyphenyl)propyl]urea is sourced from PubChem (CID 70039834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).