4-[4-[4-(4-benzylpiperidin-1-yl)butoxy]phenyl]butan-2-one;oxalic acid

C28H37NO6 — CID 2977655

IUPAC4-[4-[4-(4-benzylpiperidin-1-yl)butoxy]phenyl]butan-2-one;oxalic acid
SMILESCC(=O)CCc1ccc(OCCCCN2CCC(Cc3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C26H35NO2.C2H2O4/c1-22(28)9-10-23-11-13-26(14-12-23)29-20-6-5-17-27-18-15-25(16-19-27)21-24-7-3-2-4-8-24;3-1(4)2(5)6/h2-4,7-8,11-14,25H,5-6,9-10,15-21H2,1H3;(H,3,4)(H,5,6)
InChIKeyBIFXVFHFDUVEKE-UHFFFAOYSA-N
MW483.61 g/mol
LogP4.48
Rot. Bonds11

About 4-[4-[4-(4-benzylpiperidin-1-yl)butoxy]phenyl]butan-2-one;oxalic acid

4-[4-[4-(4-benzylpiperidin-1-yl)butoxy]phenyl]butan-2-one;oxalic acid (PubChem CID 2977655) has the molecular formula C28H37NO6 and a molecular weight of 483.61 g/mol. Its IUPAC name is 4-[4-[4-(4-benzylpiperidin-1-yl)butoxy]phenyl]butan-2-one;oxalic acid.

Molecular Properties

Compound Name4-[4-[4-(4-benzylpiperidin-1-yl)butoxy]phenyl]butan-2-one;oxalic acid
PubChem CID2977655
Molecular FormulaC28H37NO6
Molecular Weight483.61 g/mol
Exact Mass483.26
IUPAC Name4-[4-[4-(4-benzylpiperidin-1-yl)butoxy]phenyl]butan-2-one;oxalic acid
SMILESCC(=O)CCc1ccc(OCCCCN2CCC(Cc3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C26H35NO2.C2H2O4/c1-22(28)9-10-23-11-13-26(14-12-23)29-20-6-5-17-27-18-15-25(16-19-27)21-24-7-3-2-4-8-24;3-1(4)2(5)6/h2-4,7-8,11-14,25H,5-6,9-10,15-21H2,1H3;(H,3,4)(H,5,6)
InChIKeyBIFXVFHFDUVEKE-UHFFFAOYSA-N
XLogP4.48
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-benzylpiperidin-1-yl)butoxy]phenyl]butan-2-one;oxalic acid?
The IUPAC name of 4-[4-[4-(4-benzylpiperidin-1-yl)butoxy]phenyl]butan-2-one;oxalic acid (CID 2977655) is 4-[4-[4-(4-benzylpiperidin-1-yl)butoxy]phenyl]butan-2-one;oxalic acid.
What is the SMILES notation for 4-[4-[4-(4-benzylpiperidin-1-yl)butoxy]phenyl]butan-2-one;oxalic acid?
The canonical SMILES for 4-[4-[4-(4-benzylpiperidin-1-yl)butoxy]phenyl]butan-2-one;oxalic acid is CC(=O)CCc1ccc(OCCCCN2CCC(Cc3ccccc3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 4-[4-[4-(4-benzylpiperidin-1-yl)butoxy]phenyl]butan-2-one;oxalic acid?
The InChIKey is BIFXVFHFDUVEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO2.C2H2O4/c1-22(28)9-10-23-11-13-26(14-12-23)29-20-6-5-17-27-18-15-25(16-19-27)21-24-7-3-2-4-8-24;3-1(4)2(5)6/h2-4,7-8,11-14,25H,5-6,9-10,15-21H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 4-[4-[4-(4-benzylpiperidin-1-yl)butoxy]phenyl]butan-2-one;oxalic acid?
4-[4-[4-(4-benzylpiperidin-1-yl)butoxy]phenyl]butan-2-one;oxalic acid has a molecular weight of 483.61 g/mol, XLogP of 4.48, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-benzylpiperidin-1-yl)butoxy]phenyl]butan-2-one;oxalic acid is sourced from PubChem (CID 2977655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).