1-[(1R)-1-(2-bromo-4-methoxyphenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-4-yl)urea

C18H19BrN2O3 — CID 166229675

IUPAC1-[(1R)-1-(2-bromo-4-methoxyphenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-4-yl)urea
SMILESCOc1ccc([C@@H](C)NC(=O)Nc2cccc3c2CCO3)c(Br)c1
InChIInChI=1S/C18H19BrN2O3/c1-11(13-7-6-12(23-2)10-15(13)19)20-18(22)21-16-4-3-5-17-14(16)8-9-24-17/h3-7,10-11H,8-9H2,1-2H3,(H2,20,21,22)/t11-/m1/s1
InChIKeyGLCSSDDOQUUMNL-LLVKDONJSA-N
MW391.27 g/mol
LogP4.28
Rot. Bonds4

About 1-[(1R)-1-(2-bromo-4-methoxyphenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-4-yl)urea

1-[(1R)-1-(2-bromo-4-methoxyphenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-4-yl)urea (PubChem CID 166229675) has the molecular formula C18H19BrN2O3 and a molecular weight of 391.27 g/mol. Its IUPAC name is 1-[(1R)-1-(2-bromo-4-methoxyphenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-4-yl)urea.

Molecular Properties

Compound Name1-[(1R)-1-(2-bromo-4-methoxyphenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-4-yl)urea
PubChem CID166229675
Molecular FormulaC18H19BrN2O3
Molecular Weight391.27 g/mol
Exact Mass390.06
IUPAC Name1-[(1R)-1-(2-bromo-4-methoxyphenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-4-yl)urea
SMILESCOc1ccc([C@@H](C)NC(=O)Nc2cccc3c2CCO3)c(Br)c1
InChIInChI=1S/C18H19BrN2O3/c1-11(13-7-6-12(23-2)10-15(13)19)20-18(22)21-16-4-3-5-17-14(16)8-9-24-17/h3-7,10-11H,8-9H2,1-2H3,(H2,20,21,22)/t11-/m1/s1
InChIKeyGLCSSDDOQUUMNL-LLVKDONJSA-N
XLogP4.28
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-bromo-4-methoxyphenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-4-yl)urea?
The IUPAC name of 1-[(1R)-1-(2-bromo-4-methoxyphenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-4-yl)urea (CID 166229675) is 1-[(1R)-1-(2-bromo-4-methoxyphenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-4-yl)urea.
What is the SMILES notation for 1-[(1R)-1-(2-bromo-4-methoxyphenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-4-yl)urea?
The canonical SMILES for 1-[(1R)-1-(2-bromo-4-methoxyphenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-4-yl)urea is COc1ccc([C@@H](C)NC(=O)Nc2cccc3c2CCO3)c(Br)c1.
What is the InChIKey of 1-[(1R)-1-(2-bromo-4-methoxyphenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-4-yl)urea?
The InChIKey is GLCSSDDOQUUMNL-LLVKDONJSA-N. The full InChI is InChI=1S/C18H19BrN2O3/c1-11(13-7-6-12(23-2)10-15(13)19)20-18(22)21-16-4-3-5-17-14(16)8-9-24-17/h3-7,10-11H,8-9H2,1-2H3,(H2,20,21,22)/t11-/m1/s1.
What are the key properties of 1-[(1R)-1-(2-bromo-4-methoxyphenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-4-yl)urea?
1-[(1R)-1-(2-bromo-4-methoxyphenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-4-yl)urea has a molecular weight of 391.27 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2-bromo-4-methoxyphenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-4-yl)urea is sourced from PubChem (CID 166229675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).