3-[(5-bromo-3-methyl-2-pyridinyl)amino]-1-piperidin-1-ylpropan-1-one

C14H20BrN3O — CID 112699008

IUPAC3-[(5-bromo-3-methyl-2-pyridinyl)amino]-1-piperidin-1-ylpropan-1-one
SMILESCc1cc(Br)cnc1NCCC(=O)N1CCCCC1
InChIInChI=1S/C14H20BrN3O/c1-11-9-12(15)10-17-14(11)16-6-5-13(19)18-7-3-2-4-8-18/h9-10H,2-8H2,1H3,(H,16,17)
InChIKeyNHBPQQXIPVRILJ-UHFFFAOYSA-N
MW326.24 g/mol
LogP2.97
Rot. Bonds4

About 3-[(5-bromo-3-methyl-2-pyridinyl)amino]-1-piperidin-1-ylpropan-1-one

3-[(5-bromo-3-methyl-2-pyridinyl)amino]-1-piperidin-1-ylpropan-1-one (PubChem CID 112699008) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is 3-[(5-bromo-3-methyl-2-pyridinyl)amino]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(5-bromo-3-methyl-2-pyridinyl)amino]-1-piperidin-1-ylpropan-1-one
PubChem CID112699008
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC Name3-[(5-bromo-3-methyl-2-pyridinyl)amino]-1-piperidin-1-ylpropan-1-one
SMILESCc1cc(Br)cnc1NCCC(=O)N1CCCCC1
InChIInChI=1S/C14H20BrN3O/c1-11-9-12(15)10-17-14(11)16-6-5-13(19)18-7-3-2-4-8-18/h9-10H,2-8H2,1H3,(H,16,17)
InChIKeyNHBPQQXIPVRILJ-UHFFFAOYSA-N
XLogP2.97
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-3-methyl-2-pyridinyl)amino]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 3-[(5-bromo-3-methyl-2-pyridinyl)amino]-1-piperidin-1-ylpropan-1-one (CID 112699008) is 3-[(5-bromo-3-methyl-2-pyridinyl)amino]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(5-bromo-3-methyl-2-pyridinyl)amino]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(5-bromo-3-methyl-2-pyridinyl)amino]-1-piperidin-1-ylpropan-1-one is Cc1cc(Br)cnc1NCCC(=O)N1CCCCC1.
What is the InChIKey of 3-[(5-bromo-3-methyl-2-pyridinyl)amino]-1-piperidin-1-ylpropan-1-one?
The InChIKey is NHBPQQXIPVRILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O/c1-11-9-12(15)10-17-14(11)16-6-5-13(19)18-7-3-2-4-8-18/h9-10H,2-8H2,1H3,(H,16,17).
What are the key properties of 3-[(5-bromo-3-methyl-2-pyridinyl)amino]-1-piperidin-1-ylpropan-1-one?
3-[(5-bromo-3-methyl-2-pyridinyl)amino]-1-piperidin-1-ylpropan-1-one has a molecular weight of 326.24 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-3-methyl-2-pyridinyl)amino]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 112699008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).