2-[(1-benzylpiperidin-4-yl)methylidene]-3H-inden-1-one

C22H23NO — CID 58249692

IUPAC2-[(1-benzylpiperidin-4-yl)methylidene]-3H-inden-1-one
SMILESO=C1C(=CC2CCN(Cc3ccccc3)CC2)Cc2ccccc21
InChIInChI=1S/C22H23NO/c24-22-20(15-19-8-4-5-9-21(19)22)14-17-10-12-23(13-11-17)16-18-6-2-1-3-7-18/h1-9,14,17H,10-13,15-16H2
InChIKeyWWOATZYESLZUJT-UHFFFAOYSA-N
MW317.43 g/mol
LogP4.26
Rot. Bonds3

About 2-[(1-benzylpiperidin-4-yl)methylidene]-3H-inden-1-one

2-[(1-benzylpiperidin-4-yl)methylidene]-3H-inden-1-one (PubChem CID 58249692) has the molecular formula C22H23NO and a molecular weight of 317.43 g/mol. Its IUPAC name is 2-[(1-benzylpiperidin-4-yl)methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name2-[(1-benzylpiperidin-4-yl)methylidene]-3H-inden-1-one
PubChem CID58249692
Molecular FormulaC22H23NO
Molecular Weight317.43 g/mol
Exact Mass317.18
IUPAC Name2-[(1-benzylpiperidin-4-yl)methylidene]-3H-inden-1-one
SMILESO=C1C(=CC2CCN(Cc3ccccc3)CC2)Cc2ccccc21
InChIInChI=1S/C22H23NO/c24-22-20(15-19-8-4-5-9-21(19)22)14-17-10-12-23(13-11-17)16-18-6-2-1-3-7-18/h1-9,14,17H,10-13,15-16H2
InChIKeyWWOATZYESLZUJT-UHFFFAOYSA-N
XLogP4.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.26
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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Related Compounds

(2Z)-2-[2-(1-benzylpiperidin-4-yl)ethylidene]-3H-inden-1-one
CID 10177034
(2Z)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-dimethoxy-3H-inden-1-one
CID 10179997
(2Z)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-dimethoxy-3H-inden-1-one;hydrochloride
CID 10179996
(2Z)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-bis(trideuteriomethoxy)-3H-inden-1-one
CID 59360148
4-benzoyl-2-[(1-benzylpiperidin-4-yl)methylidene]-1H-cyclopenta[b]indol-3-one
CID 54356691
(2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-6,7-dimethoxy-1,4-dihydrocyclopenta[b]indol-3-one
CID 67806738
2-(1-benzylpiperidin-4-yl)-3,4-dihydroisoquinolin-1-one
CID 21430540
2-[(1-benzylpiperidin-4-yl)methyl]-2-fluoro-3H-inden-1-one
CID 10149941
2-[(1-benzylpiperidin-4-yl)methylidene]-6-methoxy-1H-pyrrolo[1,2-a]indol-3-one
CID 54120438
2-[(1-benzylpiperidin-4-yl)methylidene]-7-methoxy-1H-pyrrolo[1,2-a]indol-3-one
CID 54527052
2-[(1-benzylpiperidin-4-yl)methylidene]-6-phenylmethoxy-1H-pyrrolo[1,2-a]indol-3-one
CID 54075094
(7aS)-2-(1-benzylpiperidin-4-yl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
CID 46222885

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpiperidin-4-yl)methylidene]-3H-inden-1-one?
The IUPAC name of 2-[(1-benzylpiperidin-4-yl)methylidene]-3H-inden-1-one (CID 58249692) is 2-[(1-benzylpiperidin-4-yl)methylidene]-3H-inden-1-one.
What is the SMILES notation for 2-[(1-benzylpiperidin-4-yl)methylidene]-3H-inden-1-one?
The canonical SMILES for 2-[(1-benzylpiperidin-4-yl)methylidene]-3H-inden-1-one is O=C1C(=CC2CCN(Cc3ccccc3)CC2)Cc2ccccc21.
What is the InChIKey of 2-[(1-benzylpiperidin-4-yl)methylidene]-3H-inden-1-one?
The InChIKey is WWOATZYESLZUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO/c24-22-20(15-19-8-4-5-9-21(19)22)14-17-10-12-23(13-11-17)16-18-6-2-1-3-7-18/h1-9,14,17H,10-13,15-16H2.
What are the key properties of 2-[(1-benzylpiperidin-4-yl)methylidene]-3H-inden-1-one?
2-[(1-benzylpiperidin-4-yl)methylidene]-3H-inden-1-one has a molecular weight of 317.43 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpiperidin-4-yl)methylidene]-3H-inden-1-one is sourced from PubChem (CID 58249692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).