1-hexadecyl-3-(4-hydroxybutyl)urea

C21H44N2O2 — CID 170630543

IUPAC1-hexadecyl-3-(4-hydroxybutyl)urea
SMILESCCCCCCCCCCCCCCCCNC(=O)NCCCCO
InChIInChI=1S/C21H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-21(25)23-19-16-17-20-24/h24H,2-20H2,1H3,(H2,22,23,25)
InChIKeyGQYBTXRELJPXRI-UHFFFAOYSA-N
MW356.60 g/mol
LogP5.54
Rot. Bonds19

About 1-hexadecyl-3-(4-hydroxybutyl)urea

1-hexadecyl-3-(4-hydroxybutyl)urea (PubChem CID 170630543) has the molecular formula C21H44N2O2 and a molecular weight of 356.60 g/mol. Its IUPAC name is 1-hexadecyl-3-(4-hydroxybutyl)urea.

Molecular Properties

Compound Name1-hexadecyl-3-(4-hydroxybutyl)urea
PubChem CID170630543
Molecular FormulaC21H44N2O2
Molecular Weight356.60 g/mol
Exact Mass356.34
IUPAC Name1-hexadecyl-3-(4-hydroxybutyl)urea
SMILESCCCCCCCCCCCCCCCCNC(=O)NCCCCO
InChIInChI=1S/C21H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-21(25)23-19-16-17-20-24/h24H,2-20H2,1H3,(H2,22,23,25)
InChIKeyGQYBTXRELJPXRI-UHFFFAOYSA-N
XLogP5.54
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.60
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-octylurea
CID 17269600
1-propyl-3-tridecylurea
CID 10934987
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
1-butyl-3-octylurea;fluoroboronic acid
CID 19004852
6-hydroxy-N-tetradecylhexanamide
CID 20542961
18-hydroxy-N-octadecyloctadecanamide
CID 10984479
1-dodecyl-3-[3-[3-(dodecylcarbamoylamino)propyl-methylamino]propyl]urea
CID 101389014
1-(4-aminobutyl)-3-[4-(hexadecylcarbamoylamino)butyl]urea
CID 101384576
1-(3-aminopropyl)-3-octadecylurea
CID 54170703
1-hexyl-3-hydroxyurea
CID 57210959
1-methyl-3-nonylurea
CID 91937244
1-dodecyl-3-[7-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptyl]urea
CID 101460044

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-3-(4-hydroxybutyl)urea?
The IUPAC name of 1-hexadecyl-3-(4-hydroxybutyl)urea (CID 170630543) is 1-hexadecyl-3-(4-hydroxybutyl)urea.
What is the SMILES notation for 1-hexadecyl-3-(4-hydroxybutyl)urea?
The canonical SMILES for 1-hexadecyl-3-(4-hydroxybutyl)urea is CCCCCCCCCCCCCCCCNC(=O)NCCCCO.
What is the InChIKey of 1-hexadecyl-3-(4-hydroxybutyl)urea?
The InChIKey is GQYBTXRELJPXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-21(25)23-19-16-17-20-24/h24H,2-20H2,1H3,(H2,22,23,25).
What are the key properties of 1-hexadecyl-3-(4-hydroxybutyl)urea?
1-hexadecyl-3-(4-hydroxybutyl)urea has a molecular weight of 356.60 g/mol, XLogP of 5.54, 19 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-3-(4-hydroxybutyl)urea is sourced from PubChem (CID 170630543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).