(2Z,3S)-2-benzylidene-3-piperidin-1-yl-3H-inden-1-one

C21H21NO — CID 96559884

IUPAC(2Z,3S)-2-benzylidene-3-piperidin-1-yl-3H-inden-1-one
SMILESO=C1/C(=C\c2ccccc2)[C@@H](N2CCCCC2)c2ccccc21
InChIInChI=1S/C21H21NO/c23-21-18-12-6-5-11-17(18)20(22-13-7-2-8-14-22)19(21)15-16-9-3-1-4-10-16/h1,3-6,9-12,15,20H,2,7-8,13-14H2/b19-15-/t20-/m0/s1
InChIKeyBAHQYEATYGDCKK-YKRMCXMESA-N
MW303.41 g/mol
LogP4.49
Rot. Bonds2

About (2Z,3S)-2-benzylidene-3-piperidin-1-yl-3H-inden-1-one

(2Z,3S)-2-benzylidene-3-piperidin-1-yl-3H-inden-1-one (PubChem CID 96559884) has the molecular formula C21H21NO and a molecular weight of 303.41 g/mol. Its IUPAC name is (2Z,3S)-2-benzylidene-3-piperidin-1-yl-3H-inden-1-one.

Molecular Properties

Compound Name(2Z,3S)-2-benzylidene-3-piperidin-1-yl-3H-inden-1-one
PubChem CID96559884
Molecular FormulaC21H21NO
Molecular Weight303.41 g/mol
Exact Mass303.16
IUPAC Name(2Z,3S)-2-benzylidene-3-piperidin-1-yl-3H-inden-1-one
SMILESO=C1/C(=C\c2ccccc2)[C@@H](N2CCCCC2)c2ccccc21
InChIInChI=1S/C21H21NO/c23-21-18-12-6-5-11-17(18)20(22-13-7-2-8-14-22)19(21)15-16-9-3-1-4-10-16/h1,3-6,9-12,15,20H,2,7-8,13-14H2/b19-15-/t20-/m0/s1
InChIKeyBAHQYEATYGDCKK-YKRMCXMESA-N
XLogP4.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 54.49
H-Bond Donors ≤ 50
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,3S)-2-benzylidene-3-piperidin-1-yl-3H-inden-1-one?
The IUPAC name of (2Z,3S)-2-benzylidene-3-piperidin-1-yl-3H-inden-1-one (CID 96559884) is (2Z,3S)-2-benzylidene-3-piperidin-1-yl-3H-inden-1-one.
What is the SMILES notation for (2Z,3S)-2-benzylidene-3-piperidin-1-yl-3H-inden-1-one?
The canonical SMILES for (2Z,3S)-2-benzylidene-3-piperidin-1-yl-3H-inden-1-one is O=C1/C(=C\c2ccccc2)[C@@H](N2CCCCC2)c2ccccc21.
What is the InChIKey of (2Z,3S)-2-benzylidene-3-piperidin-1-yl-3H-inden-1-one?
The InChIKey is BAHQYEATYGDCKK-YKRMCXMESA-N. The full InChI is InChI=1S/C21H21NO/c23-21-18-12-6-5-11-17(18)20(22-13-7-2-8-14-22)19(21)15-16-9-3-1-4-10-16/h1,3-6,9-12,15,20H,2,7-8,13-14H2/b19-15-/t20-/m0/s1.
What are the key properties of (2Z,3S)-2-benzylidene-3-piperidin-1-yl-3H-inden-1-one?
(2Z,3S)-2-benzylidene-3-piperidin-1-yl-3H-inden-1-one has a molecular weight of 303.41 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3S)-2-benzylidene-3-piperidin-1-yl-3H-inden-1-one is sourced from PubChem (CID 96559884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).