1-[4-[(6-piperidin-1-yl-3-pyridinyl)methylamino]phenyl]butan-1-one

C21H27N3O — CID 68722266

IUPAC1-[4-[(6-piperidin-1-yl-3-pyridinyl)methylamino]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(NCc2ccc(N3CCCCC3)nc2)cc1
InChIInChI=1S/C21H27N3O/c1-2-6-20(25)18-8-10-19(11-9-18)22-15-17-7-12-21(23-16-17)24-13-4-3-5-14-24/h7-12,16,22H,2-6,13-15H2,1H3
InChIKeyQNCKLHDKCHJFRY-UHFFFAOYSA-N
MW337.47 g/mol
LogP4.67
Rot. Bonds7

About 1-[4-[(6-piperidin-1-yl-3-pyridinyl)methylamino]phenyl]butan-1-one

1-[4-[(6-piperidin-1-yl-3-pyridinyl)methylamino]phenyl]butan-1-one (PubChem CID 68722266) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-[4-[(6-piperidin-1-yl-3-pyridinyl)methylamino]phenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-[(6-piperidin-1-yl-3-pyridinyl)methylamino]phenyl]butan-1-one
PubChem CID68722266
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name1-[4-[(6-piperidin-1-yl-3-pyridinyl)methylamino]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(NCc2ccc(N3CCCCC3)nc2)cc1
InChIInChI=1S/C21H27N3O/c1-2-6-20(25)18-8-10-19(11-9-18)22-15-17-7-12-21(23-16-17)24-13-4-3-5-14-24/h7-12,16,22H,2-6,13-15H2,1H3
InChIKeyQNCKLHDKCHJFRY-UHFFFAOYSA-N
XLogP4.67
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6-piperidin-1-yl-3-pyridinyl)methylamino]phenyl]butan-1-one?
The IUPAC name of 1-[4-[(6-piperidin-1-yl-3-pyridinyl)methylamino]phenyl]butan-1-one (CID 68722266) is 1-[4-[(6-piperidin-1-yl-3-pyridinyl)methylamino]phenyl]butan-1-one.
What is the SMILES notation for 1-[4-[(6-piperidin-1-yl-3-pyridinyl)methylamino]phenyl]butan-1-one?
The canonical SMILES for 1-[4-[(6-piperidin-1-yl-3-pyridinyl)methylamino]phenyl]butan-1-one is CCCC(=O)c1ccc(NCc2ccc(N3CCCCC3)nc2)cc1.
What is the InChIKey of 1-[4-[(6-piperidin-1-yl-3-pyridinyl)methylamino]phenyl]butan-1-one?
The InChIKey is QNCKLHDKCHJFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-2-6-20(25)18-8-10-19(11-9-18)22-15-17-7-12-21(23-16-17)24-13-4-3-5-14-24/h7-12,16,22H,2-6,13-15H2,1H3.
What are the key properties of 1-[4-[(6-piperidin-1-yl-3-pyridinyl)methylamino]phenyl]butan-1-one?
1-[4-[(6-piperidin-1-yl-3-pyridinyl)methylamino]phenyl]butan-1-one has a molecular weight of 337.47 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6-piperidin-1-yl-3-pyridinyl)methylamino]phenyl]butan-1-one is sourced from PubChem (CID 68722266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).