(4-cyclopropylidenepiperidin-1-yl)-(3,5-ditert-butylphenyl)methanone

C23H33NO — CID 121186919

IUPAC(4-cyclopropylidenepiperidin-1-yl)-(3,5-ditert-butylphenyl)methanone
SMILESCC(C)(C)c1cc(C(=O)N2CCC(=C3CC3)CC2)cc(C(C)(C)C)c1
InChIInChI=1S/C23H33NO/c1-22(2,3)19-13-18(14-20(15-19)23(4,5)6)21(25)24-11-9-17(10-12-24)16-7-8-16/h13-15H,7-12H2,1-6H3
InChIKeyZVIDRGHMAFMPEC-UHFFFAOYSA-N
MW339.52 g/mol
LogP5.61
Rot. Bonds1

About (4-cyclopropylidenepiperidin-1-yl)-(3,5-ditert-butylphenyl)methanone

(4-cyclopropylidenepiperidin-1-yl)-(3,5-ditert-butylphenyl)methanone (PubChem CID 121186919) has the molecular formula C23H33NO and a molecular weight of 339.52 g/mol. Its IUPAC name is (4-cyclopropylidenepiperidin-1-yl)-(3,5-ditert-butylphenyl)methanone.

Molecular Properties

Compound Name(4-cyclopropylidenepiperidin-1-yl)-(3,5-ditert-butylphenyl)methanone
PubChem CID121186919
Molecular FormulaC23H33NO
Molecular Weight339.52 g/mol
Exact Mass339.26
IUPAC Name(4-cyclopropylidenepiperidin-1-yl)-(3,5-ditert-butylphenyl)methanone
SMILESCC(C)(C)c1cc(C(=O)N2CCC(=C3CC3)CC2)cc(C(C)(C)C)c1
InChIInChI=1S/C23H33NO/c1-22(2,3)19-13-18(14-20(15-19)23(4,5)6)21(25)24-11-9-17(10-12-24)16-7-8-16/h13-15H,7-12H2,1-6H3
InChIKeyZVIDRGHMAFMPEC-UHFFFAOYSA-N
XLogP5.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.52
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-cyclopropylidenepiperidin-1-yl)-(3,5-ditert-butylphenyl)methanone?
The IUPAC name of (4-cyclopropylidenepiperidin-1-yl)-(3,5-ditert-butylphenyl)methanone (CID 121186919) is (4-cyclopropylidenepiperidin-1-yl)-(3,5-ditert-butylphenyl)methanone.
What is the SMILES notation for (4-cyclopropylidenepiperidin-1-yl)-(3,5-ditert-butylphenyl)methanone?
The canonical SMILES for (4-cyclopropylidenepiperidin-1-yl)-(3,5-ditert-butylphenyl)methanone is CC(C)(C)c1cc(C(=O)N2CCC(=C3CC3)CC2)cc(C(C)(C)C)c1.
What is the InChIKey of (4-cyclopropylidenepiperidin-1-yl)-(3,5-ditert-butylphenyl)methanone?
The InChIKey is ZVIDRGHMAFMPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO/c1-22(2,3)19-13-18(14-20(15-19)23(4,5)6)21(25)24-11-9-17(10-12-24)16-7-8-16/h13-15H,7-12H2,1-6H3.
What are the key properties of (4-cyclopropylidenepiperidin-1-yl)-(3,5-ditert-butylphenyl)methanone?
(4-cyclopropylidenepiperidin-1-yl)-(3,5-ditert-butylphenyl)methanone has a molecular weight of 339.52 g/mol, XLogP of 5.61, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopropylidenepiperidin-1-yl)-(3,5-ditert-butylphenyl)methanone is sourced from PubChem (CID 121186919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).