1-[2-(4-bromophenyl)-2-hydroxybutyl]-3-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)urea

C20H23BrN2O3 — CID 166220589

IUPAC1-[2-(4-bromophenyl)-2-hydroxybutyl]-3-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)urea
SMILESCCC(O)(CNC(=O)NC1CCc2c(O)cccc21)c1ccc(Br)cc1
InChIInChI=1S/C20H23BrN2O3/c1-2-20(26,13-6-8-14(21)9-7-13)12-22-19(25)23-17-11-10-16-15(17)4-3-5-18(16)24/h3-9,17,24,26H,2,10-12H2,1H3,(H2,22,23,25)
InChIKeyKRHYDDANGIBFEZ-UHFFFAOYSA-N
MW419.32 g/mol
LogP3.74
Rot. Bonds5

About 1-[2-(4-bromophenyl)-2-hydroxybutyl]-3-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)urea

1-[2-(4-bromophenyl)-2-hydroxybutyl]-3-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)urea (PubChem CID 166220589) has the molecular formula C20H23BrN2O3 and a molecular weight of 419.32 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)-2-hydroxybutyl]-3-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)urea.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)-2-hydroxybutyl]-3-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)urea
PubChem CID166220589
Molecular FormulaC20H23BrN2O3
Molecular Weight419.32 g/mol
Exact Mass418.09
IUPAC Name1-[2-(4-bromophenyl)-2-hydroxybutyl]-3-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)urea
SMILESCCC(O)(CNC(=O)NC1CCc2c(O)cccc21)c1ccc(Br)cc1
InChIInChI=1S/C20H23BrN2O3/c1-2-20(26,13-6-8-14(21)9-7-13)12-22-19(25)23-17-11-10-16-15(17)4-3-5-18(16)24/h3-9,17,24,26H,2,10-12H2,1H3,(H2,22,23,25)
InChIKeyKRHYDDANGIBFEZ-UHFFFAOYSA-N
XLogP3.74
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)-2-hydroxybutyl]-3-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)urea?
The IUPAC name of 1-[2-(4-bromophenyl)-2-hydroxybutyl]-3-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)urea (CID 166220589) is 1-[2-(4-bromophenyl)-2-hydroxybutyl]-3-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)urea.
What is the SMILES notation for 1-[2-(4-bromophenyl)-2-hydroxybutyl]-3-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)urea?
The canonical SMILES for 1-[2-(4-bromophenyl)-2-hydroxybutyl]-3-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)urea is CCC(O)(CNC(=O)NC1CCc2c(O)cccc21)c1ccc(Br)cc1.
What is the InChIKey of 1-[2-(4-bromophenyl)-2-hydroxybutyl]-3-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)urea?
The InChIKey is KRHYDDANGIBFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3/c1-2-20(26,13-6-8-14(21)9-7-13)12-22-19(25)23-17-11-10-16-15(17)4-3-5-18(16)24/h3-9,17,24,26H,2,10-12H2,1H3,(H2,22,23,25).
What are the key properties of 1-[2-(4-bromophenyl)-2-hydroxybutyl]-3-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)urea?
1-[2-(4-bromophenyl)-2-hydroxybutyl]-3-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)urea has a molecular weight of 419.32 g/mol, XLogP of 3.74, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)-2-hydroxybutyl]-3-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)urea is sourced from PubChem (CID 166220589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).