[[(5-bromo-1-benzofuran-2-yl)-(3-methyl-3-phenylcyclobutyl)methylidene]amino]urea

C21H20BrN3O2 — CID 1284624

IUPAC[[(5-bromo-1-benzofuran-2-yl)-(3-methyl-3-phenylcyclobutyl)methylidene]amino]urea
SMILESCC1(c2ccccc2)CC(C(=NNC(N)=O)c2cc3cc(Br)ccc3o2)C1
InChIInChI=1S/C21H20BrN3O2/c1-21(15-5-3-2-4-6-15)11-14(12-21)19(24-25-20(23)26)18-10-13-9-16(22)7-8-17(13)27-18/h2-10,14H,11-12H2,1H3,(H3,23,25,26)
InChIKeyDHMXTEQUDFRHDP-UHFFFAOYSA-N
MW426.31 g/mol
LogP4.94
Rot. Bonds4

About [[(5-bromo-1-benzofuran-2-yl)-(3-methyl-3-phenylcyclobutyl)methylidene]amino]urea

[[(5-bromo-1-benzofuran-2-yl)-(3-methyl-3-phenylcyclobutyl)methylidene]amino]urea (PubChem CID 1284624) has the molecular formula C21H20BrN3O2 and a molecular weight of 426.31 g/mol. Its IUPAC name is [[(5-bromo-1-benzofuran-2-yl)-(3-methyl-3-phenylcyclobutyl)methylidene]amino]urea.

Molecular Properties

Compound Name[[(5-bromo-1-benzofuran-2-yl)-(3-methyl-3-phenylcyclobutyl)methylidene]amino]urea
PubChem CID1284624
Molecular FormulaC21H20BrN3O2
Molecular Weight426.31 g/mol
Exact Mass425.07
IUPAC Name[[(5-bromo-1-benzofuran-2-yl)-(3-methyl-3-phenylcyclobutyl)methylidene]amino]urea
SMILESCC1(c2ccccc2)CC(C(=NNC(N)=O)c2cc3cc(Br)ccc3o2)C1
InChIInChI=1S/C21H20BrN3O2/c1-21(15-5-3-2-4-6-15)11-14(12-21)19(24-25-20(23)26)18-10-13-9-16(22)7-8-17(13)27-18/h2-10,14H,11-12H2,1H3,(H3,23,25,26)
InChIKeyDHMXTEQUDFRHDP-UHFFFAOYSA-N
XLogP4.94
TPSA80.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(5-bromo-1-benzofuran-2-yl)-(3-methyl-3-phenylcyclobutyl)methylidene]amino]urea?
The IUPAC name of [[(5-bromo-1-benzofuran-2-yl)-(3-methyl-3-phenylcyclobutyl)methylidene]amino]urea (CID 1284624) is [[(5-bromo-1-benzofuran-2-yl)-(3-methyl-3-phenylcyclobutyl)methylidene]amino]urea.
What is the SMILES notation for [[(5-bromo-1-benzofuran-2-yl)-(3-methyl-3-phenylcyclobutyl)methylidene]amino]urea?
The canonical SMILES for [[(5-bromo-1-benzofuran-2-yl)-(3-methyl-3-phenylcyclobutyl)methylidene]amino]urea is CC1(c2ccccc2)CC(C(=NNC(N)=O)c2cc3cc(Br)ccc3o2)C1.
What is the InChIKey of [[(5-bromo-1-benzofuran-2-yl)-(3-methyl-3-phenylcyclobutyl)methylidene]amino]urea?
The InChIKey is DHMXTEQUDFRHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O2/c1-21(15-5-3-2-4-6-15)11-14(12-21)19(24-25-20(23)26)18-10-13-9-16(22)7-8-17(13)27-18/h2-10,14H,11-12H2,1H3,(H3,23,25,26).
What are the key properties of [[(5-bromo-1-benzofuran-2-yl)-(3-methyl-3-phenylcyclobutyl)methylidene]amino]urea?
[[(5-bromo-1-benzofuran-2-yl)-(3-methyl-3-phenylcyclobutyl)methylidene]amino]urea has a molecular weight of 426.31 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(5-bromo-1-benzofuran-2-yl)-(3-methyl-3-phenylcyclobutyl)methylidene]amino]urea is sourced from PubChem (CID 1284624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).