2-[(cyclohexylamino)methyl]-3-methylbenzo[g][1]benzofuran-4,5-dione

C20H21NO3 — CID 90682682

IUPAC2-[(cyclohexylamino)methyl]-3-methylbenzo[g][1]benzofuran-4,5-dione
SMILESCc1c(CNC2CCCCC2)oc2c1C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C20H21NO3/c1-12-16(11-21-13-7-3-2-4-8-13)24-20-15-10-6-5-9-14(15)18(22)19(23)17(12)20/h5-6,9-10,13,21H,2-4,7-8,11H2,1H3
InChIKeyWQAYVQMOYOURCP-UHFFFAOYSA-N
MW323.39 g/mol
LogP4.06
Rot. Bonds3

About 2-[(cyclohexylamino)methyl]-3-methylbenzo[g][1]benzofuran-4,5-dione

2-[(cyclohexylamino)methyl]-3-methylbenzo[g][1]benzofuran-4,5-dione (PubChem CID 90682682) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-[(cyclohexylamino)methyl]-3-methylbenzo[g][1]benzofuran-4,5-dione.

Molecular Properties

Compound Name2-[(cyclohexylamino)methyl]-3-methylbenzo[g][1]benzofuran-4,5-dione
PubChem CID90682682
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name2-[(cyclohexylamino)methyl]-3-methylbenzo[g][1]benzofuran-4,5-dione
SMILESCc1c(CNC2CCCCC2)oc2c1C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C20H21NO3/c1-12-16(11-21-13-7-3-2-4-8-13)24-20-15-10-6-5-9-14(15)18(22)19(23)17(12)20/h5-6,9-10,13,21H,2-4,7-8,11H2,1H3
InChIKeyWQAYVQMOYOURCP-UHFFFAOYSA-N
XLogP4.06
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(cyclohexylamino)methyl]-3-methylbenzo[g][1]benzofuran-4,5-dione?
The IUPAC name of 2-[(cyclohexylamino)methyl]-3-methylbenzo[g][1]benzofuran-4,5-dione (CID 90682682) is 2-[(cyclohexylamino)methyl]-3-methylbenzo[g][1]benzofuran-4,5-dione.
What is the SMILES notation for 2-[(cyclohexylamino)methyl]-3-methylbenzo[g][1]benzofuran-4,5-dione?
The canonical SMILES for 2-[(cyclohexylamino)methyl]-3-methylbenzo[g][1]benzofuran-4,5-dione is Cc1c(CNC2CCCCC2)oc2c1C(=O)C(=O)c1ccccc1-2.
What is the InChIKey of 2-[(cyclohexylamino)methyl]-3-methylbenzo[g][1]benzofuran-4,5-dione?
The InChIKey is WQAYVQMOYOURCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-12-16(11-21-13-7-3-2-4-8-13)24-20-15-10-6-5-9-14(15)18(22)19(23)17(12)20/h5-6,9-10,13,21H,2-4,7-8,11H2,1H3.
What are the key properties of 2-[(cyclohexylamino)methyl]-3-methylbenzo[g][1]benzofuran-4,5-dione?
2-[(cyclohexylamino)methyl]-3-methylbenzo[g][1]benzofuran-4,5-dione has a molecular weight of 323.39 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(cyclohexylamino)methyl]-3-methylbenzo[g][1]benzofuran-4,5-dione is sourced from PubChem (CID 90682682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).