1-ethyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-4-one

C23H25NO — CID 1283569

IUPAC1-ethyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-4-one
SMILESCCN1CC(=Cc2ccccc2C)C(=O)C(=Cc2ccccc2C)C1
InChIInChI=1S/C23H25NO/c1-4-24-15-21(13-19-11-7-5-9-17(19)2)23(25)22(16-24)14-20-12-8-6-10-18(20)3/h5-14H,4,15-16H2,1-3H3
InChIKeyNUVNZDFXVCESAL-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.68
Rot. Bonds3

About 1-ethyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-4-one

1-ethyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-4-one (PubChem CID 1283569) has the molecular formula C23H25NO and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-ethyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name1-ethyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-4-one
PubChem CID1283569
Molecular FormulaC23H25NO
Molecular Weight331.46 g/mol
Exact Mass331.19
IUPAC Name1-ethyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-4-one
SMILESCCN1CC(=Cc2ccccc2C)C(=O)C(=Cc2ccccc2C)C1
InChIInChI=1S/C23H25NO/c1-4-24-15-21(13-19-11-7-5-9-17(19)2)23(25)22(16-24)14-20-12-8-6-10-18(20)3/h5-14H,4,15-16H2,1-3H3
InChIKeyNUVNZDFXVCESAL-UHFFFAOYSA-N
XLogP4.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-4-one?
The IUPAC name of 1-ethyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-4-one (CID 1283569) is 1-ethyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-4-one.
What is the SMILES notation for 1-ethyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-4-one?
The canonical SMILES for 1-ethyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-4-one is CCN1CC(=Cc2ccccc2C)C(=O)C(=Cc2ccccc2C)C1.
What is the InChIKey of 1-ethyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-4-one?
The InChIKey is NUVNZDFXVCESAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO/c1-4-24-15-21(13-19-11-7-5-9-17(19)2)23(25)22(16-24)14-20-12-8-6-10-18(20)3/h5-14H,4,15-16H2,1-3H3.
What are the key properties of 1-ethyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-4-one?
1-ethyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-4-one has a molecular weight of 331.46 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 1283569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).