(2E)-2-(1-benzyl-2-methylpiperidin-4-ylidene)-5,6-dimethoxy-3H-inden-1-one

C24H27NO3 — CID 10022481

IUPAC(2E)-2-(1-benzyl-2-methylpiperidin-4-ylidene)-5,6-dimethoxy-3H-inden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)/C(=C1\CCN(Cc3ccccc3)C(C)C1)C2
InChIInChI=1S/C24H27NO3/c1-16-11-18(9-10-25(16)15-17-7-5-4-6-8-17)20-12-19-13-22(27-2)23(28-3)14-21(19)24(20)26/h4-8,13-14,16H,9-12,15H2,1-3H3/b20-18+
InChIKeyDKQJGDJCMFZGBN-CZIZESTLSA-N
MW377.48 g/mol
LogP4.42
Rot. Bonds4

About (2E)-2-(1-benzyl-2-methylpiperidin-4-ylidene)-5,6-dimethoxy-3H-inden-1-one

(2E)-2-(1-benzyl-2-methylpiperidin-4-ylidene)-5,6-dimethoxy-3H-inden-1-one (PubChem CID 10022481) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is (2E)-2-(1-benzyl-2-methylpiperidin-4-ylidene)-5,6-dimethoxy-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-(1-benzyl-2-methylpiperidin-4-ylidene)-5,6-dimethoxy-3H-inden-1-one
PubChem CID10022481
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name(2E)-2-(1-benzyl-2-methylpiperidin-4-ylidene)-5,6-dimethoxy-3H-inden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)/C(=C1\CCN(Cc3ccccc3)C(C)C1)C2
InChIInChI=1S/C24H27NO3/c1-16-11-18(9-10-25(16)15-17-7-5-4-6-8-17)20-12-19-13-22(27-2)23(28-3)14-21(19)24(20)26/h4-8,13-14,16H,9-12,15H2,1-3H3/b20-18+
InChIKeyDKQJGDJCMFZGBN-CZIZESTLSA-N
XLogP4.42
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1-benzyl-2-methylpiperidin-4-ylidene)-5,6-dimethoxy-3H-inden-1-one?
The IUPAC name of (2E)-2-(1-benzyl-2-methylpiperidin-4-ylidene)-5,6-dimethoxy-3H-inden-1-one (CID 10022481) is (2E)-2-(1-benzyl-2-methylpiperidin-4-ylidene)-5,6-dimethoxy-3H-inden-1-one.
What is the SMILES notation for (2E)-2-(1-benzyl-2-methylpiperidin-4-ylidene)-5,6-dimethoxy-3H-inden-1-one?
The canonical SMILES for (2E)-2-(1-benzyl-2-methylpiperidin-4-ylidene)-5,6-dimethoxy-3H-inden-1-one is COc1cc2c(cc1OC)C(=O)/C(=C1\CCN(Cc3ccccc3)C(C)C1)C2.
What is the InChIKey of (2E)-2-(1-benzyl-2-methylpiperidin-4-ylidene)-5,6-dimethoxy-3H-inden-1-one?
The InChIKey is DKQJGDJCMFZGBN-CZIZESTLSA-N. The full InChI is InChI=1S/C24H27NO3/c1-16-11-18(9-10-25(16)15-17-7-5-4-6-8-17)20-12-19-13-22(27-2)23(28-3)14-21(19)24(20)26/h4-8,13-14,16H,9-12,15H2,1-3H3/b20-18+.
What are the key properties of (2E)-2-(1-benzyl-2-methylpiperidin-4-ylidene)-5,6-dimethoxy-3H-inden-1-one?
(2E)-2-(1-benzyl-2-methylpiperidin-4-ylidene)-5,6-dimethoxy-3H-inden-1-one has a molecular weight of 377.48 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-benzyl-2-methylpiperidin-4-ylidene)-5,6-dimethoxy-3H-inden-1-one is sourced from PubChem (CID 10022481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).