bis[4-(4-tert-butylphenyl)piperidin-4-yl]methanone

C31H44N2O — CID 174867448

IUPACbis[4-(4-tert-butylphenyl)piperidin-4-yl]methanone
SMILESCC(C)(C)c1ccc(C2(C(=O)C3(c4ccc(C(C)(C)C)cc4)CCNCC3)CCNCC2)cc1
InChIInChI=1S/C31H44N2O/c1-28(2,3)23-7-11-25(12-8-23)30(15-19-32-20-16-30)27(34)31(17-21-33-22-18-31)26-13-9-24(10-14-26)29(4,5)6/h7-14,32-33H,15-22H2,1-6H3
InChIKeyHIIYKJSXMKEBEB-UHFFFAOYSA-N
MW460.71 g/mol
LogP5.79
Rot. Bonds4

About bis[4-(4-tert-butylphenyl)piperidin-4-yl]methanone

bis[4-(4-tert-butylphenyl)piperidin-4-yl]methanone (PubChem CID 174867448) has the molecular formula C31H44N2O and a molecular weight of 460.71 g/mol. Its IUPAC name is bis[4-(4-tert-butylphenyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Namebis[4-(4-tert-butylphenyl)piperidin-4-yl]methanone
PubChem CID174867448
Molecular FormulaC31H44N2O
Molecular Weight460.71 g/mol
Exact Mass460.35
IUPAC Namebis[4-(4-tert-butylphenyl)piperidin-4-yl]methanone
SMILESCC(C)(C)c1ccc(C2(C(=O)C3(c4ccc(C(C)(C)C)cc4)CCNCC3)CCNCC2)cc1
InChIInChI=1S/C31H44N2O/c1-28(2,3)23-7-11-25(12-8-23)30(15-19-32-20-16-30)27(34)31(17-21-33-22-18-31)26-13-9-24(10-14-26)29(4,5)6/h7-14,32-33H,15-22H2,1-6H3
InChIKeyHIIYKJSXMKEBEB-UHFFFAOYSA-N
XLogP5.79
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.71
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bis[4-(4-tert-butylphenyl)piperidin-4-yl]methanone?
The IUPAC name of bis[4-(4-tert-butylphenyl)piperidin-4-yl]methanone (CID 174867448) is bis[4-(4-tert-butylphenyl)piperidin-4-yl]methanone.
What is the SMILES notation for bis[4-(4-tert-butylphenyl)piperidin-4-yl]methanone?
The canonical SMILES for bis[4-(4-tert-butylphenyl)piperidin-4-yl]methanone is CC(C)(C)c1ccc(C2(C(=O)C3(c4ccc(C(C)(C)C)cc4)CCNCC3)CCNCC2)cc1.
What is the InChIKey of bis[4-(4-tert-butylphenyl)piperidin-4-yl]methanone?
The InChIKey is HIIYKJSXMKEBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O/c1-28(2,3)23-7-11-25(12-8-23)30(15-19-32-20-16-30)27(34)31(17-21-33-22-18-31)26-13-9-24(10-14-26)29(4,5)6/h7-14,32-33H,15-22H2,1-6H3.
What are the key properties of bis[4-(4-tert-butylphenyl)piperidin-4-yl]methanone?
bis[4-(4-tert-butylphenyl)piperidin-4-yl]methanone has a molecular weight of 460.71 g/mol, XLogP of 5.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(4-tert-butylphenyl)piperidin-4-yl]methanone is sourced from PubChem (CID 174867448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).