3-hexadecyl-1-(2-hydroxyethyl)-1-octadecylurea

C37H76N2O2 — CID 88673978

IUPAC3-hexadecyl-1-(2-hydroxyethyl)-1-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCN(CCO)C(=O)NCCCCCCCCCCCCCCCC
InChIInChI=1S/C37H76N2O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39(35-36-40)37(41)38-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h40H,3-36H2,1-2H3,(H,38,41)
InChIKeyUPJJRQKCLZVWRD-UHFFFAOYSA-N
MW581.03 g/mol
LogP11.73
Rot. Bonds34

About 3-hexadecyl-1-(2-hydroxyethyl)-1-octadecylurea

3-hexadecyl-1-(2-hydroxyethyl)-1-octadecylurea (PubChem CID 88673978) has the molecular formula C37H76N2O2 and a molecular weight of 581.03 g/mol. Its IUPAC name is 3-hexadecyl-1-(2-hydroxyethyl)-1-octadecylurea.

Molecular Properties

Compound Name3-hexadecyl-1-(2-hydroxyethyl)-1-octadecylurea
PubChem CID88673978
Molecular FormulaC37H76N2O2
Molecular Weight581.03 g/mol
Exact Mass580.59
IUPAC Name3-hexadecyl-1-(2-hydroxyethyl)-1-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCN(CCO)C(=O)NCCCCCCCCCCCCCCCC
InChIInChI=1S/C37H76N2O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39(35-36-40)37(41)38-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h40H,3-36H2,1-2H3,(H,38,41)
InChIKeyUPJJRQKCLZVWRD-UHFFFAOYSA-N
XLogP11.73
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.03
LogP ≤ 511.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-hexadecyl-1-(2-hydroxyethyl)-1-octadecylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,3-tri(undecyl)urea
CID 168918847
methane;1,1,3-trioctylurea
CID 163789497
6-[[butyl(2-hydroxyethyl)carbamoyl]amino]hexanoic acid
CID 61447424
1-octyl-1,3-dipropylurea
CID 87897947
1-hexadecyl-1-(2-hydroxyethyl)-3-methylurea
CID 88673985
7-[[2-hydroxyethyl(propyl)carbamoyl]amino]heptanoic acid
CID 61425538
1,3-diheptyl-1-(hexylcarbamoyl)urea
CID 89190547
7-[[ethyl(2-hydroxyethyl)carbamoyl]amino]heptanoic acid
CID 61207638
CID 88947493
CID 88947493
3-[hexyl(2-hydroxyethyl)amino]-3-oxopropanoic acid
CID 62230259
1,1-bis(2-hydroxyethyl)-3-(3-methylsilylpropyl)urea
CID 123494391
N-[2-(dodecylamino)-2-oxoethyl]-N-(2-hydroxyethyl)dodecanamide
CID 59053098

Frequently Asked Questions

What is the IUPAC name of 3-hexadecyl-1-(2-hydroxyethyl)-1-octadecylurea?
The IUPAC name of 3-hexadecyl-1-(2-hydroxyethyl)-1-octadecylurea (CID 88673978) is 3-hexadecyl-1-(2-hydroxyethyl)-1-octadecylurea.
What is the SMILES notation for 3-hexadecyl-1-(2-hydroxyethyl)-1-octadecylurea?
The canonical SMILES for 3-hexadecyl-1-(2-hydroxyethyl)-1-octadecylurea is CCCCCCCCCCCCCCCCCCN(CCO)C(=O)NCCCCCCCCCCCCCCCC.
What is the InChIKey of 3-hexadecyl-1-(2-hydroxyethyl)-1-octadecylurea?
The InChIKey is UPJJRQKCLZVWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H76N2O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39(35-36-40)37(41)38-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h40H,3-36H2,1-2H3,(H,38,41).
What are the key properties of 3-hexadecyl-1-(2-hydroxyethyl)-1-octadecylurea?
3-hexadecyl-1-(2-hydroxyethyl)-1-octadecylurea has a molecular weight of 581.03 g/mol, XLogP of 11.73, 34 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecyl-1-(2-hydroxyethyl)-1-octadecylurea is sourced from PubChem (CID 88673978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).