1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-cyclohexylurea

C16H21BrN2O2 — CID 104702895

IUPAC1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-cyclohexylurea
SMILESO=C(NCc1cc(Br)cc2c1OCC2)NC1CCCCC1
InChIInChI=1S/C16H21BrN2O2/c17-13-8-11-6-7-21-15(11)12(9-13)10-18-16(20)19-14-4-2-1-3-5-14/h8-9,14H,1-7,10H2,(H2,18,19,20)
InChIKeyLARSETLRXXCTPI-UHFFFAOYSA-N
MW353.26 g/mol
LogP3.52
Rot. Bonds3

About 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-cyclohexylurea

1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-cyclohexylurea (PubChem CID 104702895) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-cyclohexylurea
PubChem CID104702895
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-cyclohexylurea
SMILESO=C(NCc1cc(Br)cc2c1OCC2)NC1CCCCC1
InChIInChI=1S/C16H21BrN2O2/c17-13-8-11-6-7-21-15(11)12(9-13)10-18-16(20)19-14-4-2-1-3-5-14/h8-9,14H,1-7,10H2,(H2,18,19,20)
InChIKeyLARSETLRXXCTPI-UHFFFAOYSA-N
XLogP3.52
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 104702727
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-cycloheptylmethanamine
CID 104702152
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-cycloheptylpropan-2-one
CID 115796676
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]cyclohex-3-ene-1-carboxamide
CID 104702810
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylcyclohexane-1-carboxamide
CID 104702788
3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]cyclopentane-1-carboxamide
CID 104702476
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylbutanamide
CID 104702736
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(methylamino)propanamide
CID 113443019
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-hydroxybenzamide
CID 104702882
3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid
CID 139022013
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1,4-dioxane-2-carboxamide
CID 104702750
1-(azepan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 116582740

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-cyclohexylurea?
The IUPAC name of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-cyclohexylurea (CID 104702895) is 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-cyclohexylurea.
What is the SMILES notation for 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-cyclohexylurea?
The canonical SMILES for 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-cyclohexylurea is O=C(NCc1cc(Br)cc2c1OCC2)NC1CCCCC1.
What is the InChIKey of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-cyclohexylurea?
The InChIKey is LARSETLRXXCTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c17-13-8-11-6-7-21-15(11)12(9-13)10-18-16(20)19-14-4-2-1-3-5-14/h8-9,14H,1-7,10H2,(H2,18,19,20).
What are the key properties of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-cyclohexylurea?
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-cyclohexylurea has a molecular weight of 353.26 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-cyclohexylurea is sourced from PubChem (CID 104702895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).