1-phenyl-4-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione

C21H24N2O3 — CID 70777067

IUPAC1-phenyl-4-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC(OCc2cccnc2)CC1)c1ccccc1
InChIInChI=1S/C21H24N2O3/c24-20(18-6-2-1-3-7-18)8-9-21(25)23-13-10-19(11-14-23)26-16-17-5-4-12-22-15-17/h1-7,12,15,19H,8-11,13-14,16H2
InChIKeyXNHXMQGSVYXBKG-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.25
Rot. Bonds7

About 1-phenyl-4-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione

1-phenyl-4-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione (PubChem CID 70777067) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 1-phenyl-4-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-phenyl-4-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione
PubChem CID70777067
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name1-phenyl-4-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC(OCc2cccnc2)CC1)c1ccccc1
InChIInChI=1S/C21H24N2O3/c24-20(18-6-2-1-3-7-18)8-9-21(25)23-13-10-19(11-14-23)26-16-17-5-4-12-22-15-17/h1-7,12,15,19H,8-11,13-14,16H2
InChIKeyXNHXMQGSVYXBKG-UHFFFAOYSA-N
XLogP3.25
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione?
The IUPAC name of 1-phenyl-4-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione (CID 70777067) is 1-phenyl-4-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-phenyl-4-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-phenyl-4-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione is O=C(CCC(=O)N1CCC(OCc2cccnc2)CC1)c1ccccc1.
What is the InChIKey of 1-phenyl-4-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione?
The InChIKey is XNHXMQGSVYXBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c24-20(18-6-2-1-3-7-18)8-9-21(25)23-13-10-19(11-14-23)26-16-17-5-4-12-22-15-17/h1-7,12,15,19H,8-11,13-14,16H2.
What are the key properties of 1-phenyl-4-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione?
1-phenyl-4-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione has a molecular weight of 352.43 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 70777067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).