(2E)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one

C22H23NO — CID 6419844

IUPAC(2E)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one
SMILESO=C1/C(=C/c2ccccc2)C(NC2CCCCC2)c2ccccc21
InChIInChI=1S/C22H23NO/c24-22-19-14-8-7-13-18(19)21(23-17-11-5-2-6-12-17)20(22)15-16-9-3-1-4-10-16/h1,3-4,7-10,13-15,17,21,23H,2,5-6,11-12H2/b20-15+
InChIKeyXJDKPLZUXCIMIS-HMMYKYKNSA-N
MW317.43 g/mol
LogP4.93
Rot. Bonds3

About (2E)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one

(2E)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one (PubChem CID 6419844) has the molecular formula C22H23NO and a molecular weight of 317.43 g/mol. Its IUPAC name is (2E)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one
PubChem CID6419844
Molecular FormulaC22H23NO
Molecular Weight317.43 g/mol
Exact Mass317.18
IUPAC Name(2E)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one
SMILESO=C1/C(=C/c2ccccc2)C(NC2CCCCC2)c2ccccc21
InChIInChI=1S/C22H23NO/c24-22-19-14-8-7-13-18(19)21(23-17-11-5-2-6-12-17)20(22)15-16-9-3-1-4-10-16/h1,3-4,7-10,13-15,17,21,23H,2,5-6,11-12H2/b20-15+
InChIKeyXJDKPLZUXCIMIS-HMMYKYKNSA-N
XLogP4.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one?
The IUPAC name of (2E)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one (CID 6419844) is (2E)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one.
What is the SMILES notation for (2E)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one?
The canonical SMILES for (2E)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one is O=C1/C(=C/c2ccccc2)C(NC2CCCCC2)c2ccccc21.
What is the InChIKey of (2E)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one?
The InChIKey is XJDKPLZUXCIMIS-HMMYKYKNSA-N. The full InChI is InChI=1S/C22H23NO/c24-22-19-14-8-7-13-18(19)21(23-17-11-5-2-6-12-17)20(22)15-16-9-3-1-4-10-16/h1,3-4,7-10,13-15,17,21,23H,2,5-6,11-12H2/b20-15+.
What are the key properties of (2E)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one?
(2E)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one has a molecular weight of 317.43 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one is sourced from PubChem (CID 6419844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).