2-(dimethylamino)-1-[4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]ethanone

C21H27N3O2 — CID 171834481

IUPAC2-(dimethylamino)-1-[4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]ethanone
SMILESCN(C)CC(=O)N1CCC(c2cccc(-c3ccc(CO)nc3)c2)CC1
InChIInChI=1S/C21H27N3O2/c1-23(2)14-21(26)24-10-8-16(9-11-24)17-4-3-5-18(12-17)19-6-7-20(15-25)22-13-19/h3-7,12-13,16,25H,8-11,14-15H2,1-2H3
InChIKeyHMZWLUZGFDKXSX-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.51
Rot. Bonds5

About 2-(dimethylamino)-1-[4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]ethanone

2-(dimethylamino)-1-[4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]ethanone (PubChem CID 171834481) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(dimethylamino)-1-[4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]ethanone
PubChem CID171834481
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name2-(dimethylamino)-1-[4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]ethanone
SMILESCN(C)CC(=O)N1CCC(c2cccc(-c3ccc(CO)nc3)c2)CC1
InChIInChI=1S/C21H27N3O2/c1-23(2)14-21(26)24-10-8-16(9-11-24)17-4-3-5-18(12-17)19-6-7-20(15-25)22-13-19/h3-7,12-13,16,25H,8-11,14-15H2,1-2H3
InChIKeyHMZWLUZGFDKXSX-UHFFFAOYSA-N
XLogP2.51
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(dimethylamino)-1-[4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]ethanone (CID 171834481) is 2-(dimethylamino)-1-[4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(dimethylamino)-1-[4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(dimethylamino)-1-[4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]ethanone is CN(C)CC(=O)N1CCC(c2cccc(-c3ccc(CO)nc3)c2)CC1.
What is the InChIKey of 2-(dimethylamino)-1-[4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]ethanone?
The InChIKey is HMZWLUZGFDKXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-23(2)14-21(26)24-10-8-16(9-11-24)17-4-3-5-18(12-17)19-6-7-20(15-25)22-13-19/h3-7,12-13,16,25H,8-11,14-15H2,1-2H3.
What are the key properties of 2-(dimethylamino)-1-[4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]ethanone?
2-(dimethylamino)-1-[4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]ethanone has a molecular weight of 353.47 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-[4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 171834481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).