(3E,5E)-1-methyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one

C26H31NO — CID 6044111

IUPAC(3E,5E)-1-methyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one
SMILESCC(C)c1ccc(/C=C2\CN(C)C/C(=C\c3ccc(C(C)C)cc3)C2=O)cc1
InChIInChI=1S/C26H31NO/c1-18(2)22-10-6-20(7-11-22)14-24-16-27(5)17-25(26(24)28)15-21-8-12-23(13-9-21)19(3)4/h6-15,18-19H,16-17H2,1-5H3/b24-14+,25-15+
InChIKeyRTHRALZSQGTXLN-KOJZRSEWSA-N
MW373.54 g/mol
LogP5.91
Rot. Bonds4

About (3E,5E)-1-methyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one

(3E,5E)-1-methyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one (PubChem CID 6044111) has the molecular formula C26H31NO and a molecular weight of 373.54 g/mol. Its IUPAC name is (3E,5E)-1-methyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-methyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one
PubChem CID6044111
Molecular FormulaC26H31NO
Molecular Weight373.54 g/mol
Exact Mass373.24
IUPAC Name(3E,5E)-1-methyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one
SMILESCC(C)c1ccc(/C=C2\CN(C)C/C(=C\c3ccc(C(C)C)cc3)C2=O)cc1
InChIInChI=1S/C26H31NO/c1-18(2)22-10-6-20(7-11-22)14-24-16-27(5)17-25(26(24)28)15-21-8-12-23(13-9-21)19(3)4/h6-15,18-19H,16-17H2,1-5H3/b24-14+,25-15+
InChIKeyRTHRALZSQGTXLN-KOJZRSEWSA-N
XLogP5.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.54
LogP ≤ 55.91
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 (3E,5E)-1-methyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-1-methyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one (CID 6044111) is (3E,5E)-1-methyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-methyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-1-methyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one is CC(C)c1ccc(/C=C2\CN(C)C/C(=C\c3ccc(C(C)C)cc3)C2=O)cc1.
What is the InChIKey of (3E,5E)-1-methyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one?
The InChIKey is RTHRALZSQGTXLN-KOJZRSEWSA-N. The full InChI is InChI=1S/C26H31NO/c1-18(2)22-10-6-20(7-11-22)14-24-16-27(5)17-25(26(24)28)15-21-8-12-23(13-9-21)19(3)4/h6-15,18-19H,16-17H2,1-5H3/b24-14+,25-15+.
What are the key properties of (3E,5E)-1-methyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one?
(3E,5E)-1-methyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one has a molecular weight of 373.54 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-methyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 6044111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).