4-(1-benzylpiperidin-4-yl)-1-(3-hydroxy-4-methoxyphenyl)butane-1,3-dione

C23H27NO4 — CID 132569667

IUPAC4-(1-benzylpiperidin-4-yl)-1-(3-hydroxy-4-methoxyphenyl)butane-1,3-dione
SMILESCOc1ccc(C(=O)CC(=O)CC2CCN(Cc3ccccc3)CC2)cc1O
InChIInChI=1S/C23H27NO4/c1-28-23-8-7-19(14-22(23)27)21(26)15-20(25)13-17-9-11-24(12-10-17)16-18-5-3-2-4-6-18/h2-8,14,17,27H,9-13,15-16H2,1H3
InChIKeyXBOLDYRDLNIPBU-UHFFFAOYSA-N
MW381.47 g/mol
LogP3.85
Rot. Bonds8

About 4-(1-benzylpiperidin-4-yl)-1-(3-hydroxy-4-methoxyphenyl)butane-1,3-dione

4-(1-benzylpiperidin-4-yl)-1-(3-hydroxy-4-methoxyphenyl)butane-1,3-dione (PubChem CID 132569667) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 4-(1-benzylpiperidin-4-yl)-1-(3-hydroxy-4-methoxyphenyl)butane-1,3-dione.

Molecular Properties

Compound Name4-(1-benzylpiperidin-4-yl)-1-(3-hydroxy-4-methoxyphenyl)butane-1,3-dione
PubChem CID132569667
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name4-(1-benzylpiperidin-4-yl)-1-(3-hydroxy-4-methoxyphenyl)butane-1,3-dione
SMILESCOc1ccc(C(=O)CC(=O)CC2CCN(Cc3ccccc3)CC2)cc1O
InChIInChI=1S/C23H27NO4/c1-28-23-8-7-19(14-22(23)27)21(26)15-20(25)13-17-9-11-24(12-10-17)16-18-5-3-2-4-6-18/h2-8,14,17,27H,9-13,15-16H2,1H3
InChIKeyXBOLDYRDLNIPBU-UHFFFAOYSA-N
XLogP3.85
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzylpiperidin-4-yl)-1-(3-hydroxy-4-methoxyphenyl)butane-1,3-dione?
The IUPAC name of 4-(1-benzylpiperidin-4-yl)-1-(3-hydroxy-4-methoxyphenyl)butane-1,3-dione (CID 132569667) is 4-(1-benzylpiperidin-4-yl)-1-(3-hydroxy-4-methoxyphenyl)butane-1,3-dione.
What is the SMILES notation for 4-(1-benzylpiperidin-4-yl)-1-(3-hydroxy-4-methoxyphenyl)butane-1,3-dione?
The canonical SMILES for 4-(1-benzylpiperidin-4-yl)-1-(3-hydroxy-4-methoxyphenyl)butane-1,3-dione is COc1ccc(C(=O)CC(=O)CC2CCN(Cc3ccccc3)CC2)cc1O.
What is the InChIKey of 4-(1-benzylpiperidin-4-yl)-1-(3-hydroxy-4-methoxyphenyl)butane-1,3-dione?
The InChIKey is XBOLDYRDLNIPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-28-23-8-7-19(14-22(23)27)21(26)15-20(25)13-17-9-11-24(12-10-17)16-18-5-3-2-4-6-18/h2-8,14,17,27H,9-13,15-16H2,1H3.
What are the key properties of 4-(1-benzylpiperidin-4-yl)-1-(3-hydroxy-4-methoxyphenyl)butane-1,3-dione?
4-(1-benzylpiperidin-4-yl)-1-(3-hydroxy-4-methoxyphenyl)butane-1,3-dione has a molecular weight of 381.47 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzylpiperidin-4-yl)-1-(3-hydroxy-4-methoxyphenyl)butane-1,3-dione is sourced from PubChem (CID 132569667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).