1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea

C18H26N2O3 — CID 84598160

IUPAC1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
SMILESCC(C)(O)CN(Cc1ccccc1)C(=O)NC1CC2CCC1O2
InChIInChI=1S/C18H26N2O3/c1-18(2,22)12-20(11-13-6-4-3-5-7-13)17(21)19-15-10-14-8-9-16(15)23-14/h3-7,14-16,22H,8-12H2,1-2H3,(H,19,21)
InChIKeyMLGKJISYUINQLI-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.29
Rot. Bonds5

About 1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea

1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea (PubChem CID 84598160) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea.

Molecular Properties

Compound Name1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
PubChem CID84598160
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
SMILESCC(C)(O)CN(Cc1ccccc1)C(=O)NC1CC2CCC1O2
InChIInChI=1S/C18H26N2O3/c1-18(2,22)12-20(11-13-6-4-3-5-7-13)17(21)19-15-10-14-8-9-16(15)23-14/h3-7,14-16,22H,8-12H2,1-2H3,(H,19,21)
InChIKeyMLGKJISYUINQLI-UHFFFAOYSA-N
XLogP2.29
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea?
The IUPAC name of 1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea (CID 84598160) is 1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea.
What is the SMILES notation for 1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea?
The canonical SMILES for 1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea is CC(C)(O)CN(Cc1ccccc1)C(=O)NC1CC2CCC1O2.
What is the InChIKey of 1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea?
The InChIKey is MLGKJISYUINQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-18(2,22)12-20(11-13-6-4-3-5-7-13)17(21)19-15-10-14-8-9-16(15)23-14/h3-7,14-16,22H,8-12H2,1-2H3,(H,19,21).
What are the key properties of 1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea?
1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea has a molecular weight of 318.42 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(2-hydroxy-2-methylpropyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea is sourced from PubChem (CID 84598160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).