1-benzyl-3-octadecylurea

C26H46N2O — CID 23574256

IUPAC1-benzyl-3-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NCc1ccccc1
InChIInChI=1S/C26H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-26(29)28-24-25-21-18-17-19-22-25/h17-19,21-22H,2-16,20,23-24H2,1H3,(H2,27,28,29)
InChIKeyXFDQBMGRWWIBQV-UHFFFAOYSA-N
MW402.67 g/mol
LogP7.75
Rot. Bonds19

About 1-benzyl-3-octadecylurea

1-benzyl-3-octadecylurea (PubChem CID 23574256) has the molecular formula C26H46N2O and a molecular weight of 402.67 g/mol. Its IUPAC name is 1-benzyl-3-octadecylurea.

Molecular Properties

Compound Name1-benzyl-3-octadecylurea
PubChem CID23574256
Molecular FormulaC26H46N2O
Molecular Weight402.67 g/mol
Exact Mass402.36
IUPAC Name1-benzyl-3-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NCc1ccccc1
InChIInChI=1S/C26H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-26(29)28-24-25-21-18-17-19-22-25/h17-19,21-22H,2-16,20,23-24H2,1H3,(H2,27,28,29)
InChIKeyXFDQBMGRWWIBQV-UHFFFAOYSA-N
XLogP7.75
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.67
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-octadecylurea?
The IUPAC name of 1-benzyl-3-octadecylurea (CID 23574256) is 1-benzyl-3-octadecylurea.
What is the SMILES notation for 1-benzyl-3-octadecylurea?
The canonical SMILES for 1-benzyl-3-octadecylurea is CCCCCCCCCCCCCCCCCCNC(=O)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-octadecylurea?
The InChIKey is XFDQBMGRWWIBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-26(29)28-24-25-21-18-17-19-22-25/h17-19,21-22H,2-16,20,23-24H2,1H3,(H2,27,28,29).
What are the key properties of 1-benzyl-3-octadecylurea?
1-benzyl-3-octadecylurea has a molecular weight of 402.67 g/mol, XLogP of 7.75, 19 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-octadecylurea is sourced from PubChem (CID 23574256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).