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

C22H23ClNO- — CID 5458317

IUPAC2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one chloride
SMILESO=C1C(=Cc2ccccc2)C(NC2CCCCC2)c2ccccc21.[Cl-]
InChIInChI=1S/C22H23NO.ClH/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;1H/p-1
InChIKeyJPATUDRDKCLPTI-UHFFFAOYSA-M
MW352.89 g/mol
LogP1.93
Rot. Bonds3

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

2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one chloride (PubChem CID 5458317) has the molecular formula C22H23ClNO- and a molecular weight of 352.89 g/mol. Its IUPAC name is 2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one chloride.

Molecular Properties

Compound Name2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one chloride
PubChem CID5458317
Molecular FormulaC22H23ClNO-
Molecular Weight352.89 g/mol
Exact Mass352.15
IUPAC Name2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one chloride
SMILESO=C1C(=Cc2ccccc2)C(NC2CCCCC2)c2ccccc21.[Cl-]
InChIInChI=1S/C22H23NO.ClH/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;1H/p-1
InChIKeyJPATUDRDKCLPTI-UHFFFAOYSA-M
XLogP1.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.89
LogP ≤ 51.93
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 2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one chloride?
The IUPAC name of 2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one chloride (CID 5458317) is 2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one chloride.
What is the SMILES notation for 2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one chloride?
The canonical SMILES for 2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one chloride is O=C1C(=Cc2ccccc2)C(NC2CCCCC2)c2ccccc21.[Cl-].
What is the InChIKey of 2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one chloride?
The InChIKey is JPATUDRDKCLPTI-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23NO.ClH/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;1H/p-1.
What are the key properties of 2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one chloride?
2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one chloride has a molecular weight of 352.89 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one chloride is sourced from PubChem (CID 5458317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).