1-benzhydryl-3-(2-bromoethyl)urea

C16H17BrN2O — CID 3025307

IUPAC1-benzhydryl-3-(2-bromoethyl)urea
SMILESO=C(NCCBr)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H17BrN2O/c17-11-12-18-16(20)19-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H2,18,19,20)
InChIKeyZIIBSXCDMUVOLI-UHFFFAOYSA-N
MW333.23 g/mol
LogP3.47
Rot. Bonds5

About 1-benzhydryl-3-(2-bromoethyl)urea

1-benzhydryl-3-(2-bromoethyl)urea (PubChem CID 3025307) has the molecular formula C16H17BrN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is 1-benzhydryl-3-(2-bromoethyl)urea.

Molecular Properties

Compound Name1-benzhydryl-3-(2-bromoethyl)urea
PubChem CID3025307
Molecular FormulaC16H17BrN2O
Molecular Weight333.23 g/mol
Exact Mass332.05
IUPAC Name1-benzhydryl-3-(2-bromoethyl)urea
SMILESO=C(NCCBr)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H17BrN2O/c17-11-12-18-16(20)19-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H2,18,19,20)
InChIKeyZIIBSXCDMUVOLI-UHFFFAOYSA-N
XLogP3.47
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-(2-bromoethyl)urea?
The IUPAC name of 1-benzhydryl-3-(2-bromoethyl)urea (CID 3025307) is 1-benzhydryl-3-(2-bromoethyl)urea.
What is the SMILES notation for 1-benzhydryl-3-(2-bromoethyl)urea?
The canonical SMILES for 1-benzhydryl-3-(2-bromoethyl)urea is O=C(NCCBr)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryl-3-(2-bromoethyl)urea?
The InChIKey is ZIIBSXCDMUVOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O/c17-11-12-18-16(20)19-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H2,18,19,20).
What are the key properties of 1-benzhydryl-3-(2-bromoethyl)urea?
1-benzhydryl-3-(2-bromoethyl)urea has a molecular weight of 333.23 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-(2-bromoethyl)urea is sourced from PubChem (CID 3025307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).