(2Z)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one;hydrochloride

C22H24ClNO — CID 20831631

IUPAC(2Z)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one;hydrochloride
SMILESCl.O=C1/C(=C\c2ccccc2)C(NC2CCCCC2)c2ccccc21
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/b20-15-;
InChIKeyJPATUDRDKCLPTI-CRDKNBMZSA-N
MW353.89 g/mol
LogP5.35
Rot. Bonds3

About (2Z)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one;hydrochloride

(2Z)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one;hydrochloride (PubChem CID 20831631) has the molecular formula C22H24ClNO and a molecular weight of 353.89 g/mol. Its IUPAC name is (2Z)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one;hydrochloride.

Molecular Properties

Compound Name(2Z)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one;hydrochloride
PubChem CID20831631
Molecular FormulaC22H24ClNO
Molecular Weight353.89 g/mol
Exact Mass353.15
IUPAC Name(2Z)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one;hydrochloride
SMILESCl.O=C1/C(=C\c2ccccc2)C(NC2CCCCC2)c2ccccc21
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/b20-15-;
InChIKeyJPATUDRDKCLPTI-CRDKNBMZSA-N
XLogP5.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.89
LogP ≤ 55.35
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 (2Z)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one;hydrochloride?
The IUPAC name of (2Z)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one;hydrochloride (CID 20831631) is (2Z)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one;hydrochloride.
What is the SMILES notation for (2Z)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one;hydrochloride?
The canonical SMILES for (2Z)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one;hydrochloride is Cl.O=C1/C(=C\c2ccccc2)C(NC2CCCCC2)c2ccccc21.
What is the InChIKey of (2Z)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one;hydrochloride?
The InChIKey is JPATUDRDKCLPTI-CRDKNBMZSA-N. 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/b20-15-;.
What are the key properties of (2Z)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one;hydrochloride?
(2Z)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one;hydrochloride has a molecular weight of 353.89 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one;hydrochloride is sourced from PubChem (CID 20831631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).