1-(2,6-dibromo-4-ethylphenyl)-3-tetradecylurea

C23H38Br2N2O — CID 10369340

IUPAC1-(2,6-dibromo-4-ethylphenyl)-3-tetradecylurea
SMILESCCCCCCCCCCCCCCNC(=O)Nc1c(Br)cc(CC)cc1Br
InChIInChI=1S/C23H38Br2N2O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-26-23(28)27-22-20(24)17-19(4-2)18-21(22)25/h17-18H,3-16H2,1-2H3,(H2,26,27,28)
InChIKeyFXMCKNHUQUKJIL-UHFFFAOYSA-N
MW518.38 g/mol
LogP8.60
Rot. Bonds15

About 1-(2,6-dibromo-4-ethylphenyl)-3-tetradecylurea

1-(2,6-dibromo-4-ethylphenyl)-3-tetradecylurea (PubChem CID 10369340) has the molecular formula C23H38Br2N2O and a molecular weight of 518.38 g/mol. Its IUPAC name is 1-(2,6-dibromo-4-ethylphenyl)-3-tetradecylurea.

Molecular Properties

Compound Name1-(2,6-dibromo-4-ethylphenyl)-3-tetradecylurea
PubChem CID10369340
Molecular FormulaC23H38Br2N2O
Molecular Weight518.38 g/mol
Exact Mass516.14
IUPAC Name1-(2,6-dibromo-4-ethylphenyl)-3-tetradecylurea
SMILESCCCCCCCCCCCCCCNC(=O)Nc1c(Br)cc(CC)cc1Br
InChIInChI=1S/C23H38Br2N2O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-26-23(28)27-22-20(24)17-19(4-2)18-21(22)25/h17-18H,3-16H2,1-2H3,(H2,26,27,28)
InChIKeyFXMCKNHUQUKJIL-UHFFFAOYSA-N
XLogP8.60
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.38
LogP ≤ 58.60
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-(2,6-dibromo-4-ethylphenyl)-3-tetradecylurea?
The IUPAC name of 1-(2,6-dibromo-4-ethylphenyl)-3-tetradecylurea (CID 10369340) is 1-(2,6-dibromo-4-ethylphenyl)-3-tetradecylurea.
What is the SMILES notation for 1-(2,6-dibromo-4-ethylphenyl)-3-tetradecylurea?
The canonical SMILES for 1-(2,6-dibromo-4-ethylphenyl)-3-tetradecylurea is CCCCCCCCCCCCCCNC(=O)Nc1c(Br)cc(CC)cc1Br.
What is the InChIKey of 1-(2,6-dibromo-4-ethylphenyl)-3-tetradecylurea?
The InChIKey is FXMCKNHUQUKJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38Br2N2O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-26-23(28)27-22-20(24)17-19(4-2)18-21(22)25/h17-18H,3-16H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-(2,6-dibromo-4-ethylphenyl)-3-tetradecylurea?
1-(2,6-dibromo-4-ethylphenyl)-3-tetradecylurea has a molecular weight of 518.38 g/mol, XLogP of 8.60, 15 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dibromo-4-ethylphenyl)-3-tetradecylurea is sourced from PubChem (CID 10369340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).