[[benzo[e][1]benzofuran-2-yl-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]methylidene]amino]urea

C28H29N3O2 — CID 4993860

IUPAC[[benzo[e][1]benzofuran-2-yl-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]methylidene]amino]urea
SMILESCc1cc(C)c(C2(C)CC(C(=NNC(N)=O)c3cc4c(ccc5ccccc54)o3)C2)c(C)c1
InChIInChI=1S/C28H29N3O2/c1-16-11-17(2)25(18(3)12-16)28(4)14-20(15-28)26(30-31-27(29)32)24-13-22-21-8-6-5-7-19(21)9-10-23(22)33-24/h5-13,20H,14-15H2,1-4H3,(H3,29,31,32)
InChIKeySBTYQQXTXIVYNB-UHFFFAOYSA-N
MW439.56 g/mol
LogP6.25
Rot. Bonds4

About [[benzo[e][1]benzofuran-2-yl-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]methylidene]amino]urea

[[benzo[e][1]benzofuran-2-yl-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]methylidene]amino]urea (PubChem CID 4993860) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is [[benzo[e][1]benzofuran-2-yl-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]methylidene]amino]urea.

Molecular Properties

Compound Name[[benzo[e][1]benzofuran-2-yl-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]methylidene]amino]urea
PubChem CID4993860
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name[[benzo[e][1]benzofuran-2-yl-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]methylidene]amino]urea
SMILESCc1cc(C)c(C2(C)CC(C(=NNC(N)=O)c3cc4c(ccc5ccccc54)o3)C2)c(C)c1
InChIInChI=1S/C28H29N3O2/c1-16-11-17(2)25(18(3)12-16)28(4)14-20(15-28)26(30-31-27(29)32)24-13-22-21-8-6-5-7-19(21)9-10-23(22)33-24/h5-13,20H,14-15H2,1-4H3,(H3,29,31,32)
InChIKeySBTYQQXTXIVYNB-UHFFFAOYSA-N
XLogP6.25
TPSA80.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 56.25
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 [[benzo[e][1]benzofuran-2-yl-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]methylidene]amino]urea?
The IUPAC name of [[benzo[e][1]benzofuran-2-yl-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]methylidene]amino]urea (CID 4993860) is [[benzo[e][1]benzofuran-2-yl-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]methylidene]amino]urea.
What is the SMILES notation for [[benzo[e][1]benzofuran-2-yl-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]methylidene]amino]urea?
The canonical SMILES for [[benzo[e][1]benzofuran-2-yl-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]methylidene]amino]urea is Cc1cc(C)c(C2(C)CC(C(=NNC(N)=O)c3cc4c(ccc5ccccc54)o3)C2)c(C)c1.
What is the InChIKey of [[benzo[e][1]benzofuran-2-yl-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]methylidene]amino]urea?
The InChIKey is SBTYQQXTXIVYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-16-11-17(2)25(18(3)12-16)28(4)14-20(15-28)26(30-31-27(29)32)24-13-22-21-8-6-5-7-19(21)9-10-23(22)33-24/h5-13,20H,14-15H2,1-4H3,(H3,29,31,32).
What are the key properties of [[benzo[e][1]benzofuran-2-yl-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]methylidene]amino]urea?
[[benzo[e][1]benzofuran-2-yl-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]methylidene]amino]urea has a molecular weight of 439.56 g/mol, XLogP of 6.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[benzo[e][1]benzofuran-2-yl-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]methylidene]amino]urea is sourced from PubChem (CID 4993860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).