[3-[3-(dimethylamino)-2-hydroxypropoxy]naphthalen-2-yl]-piperidin-1-ylmethanone

C21H28N2O3 — CID 651328

IUPAC[3-[3-(dimethylamino)-2-hydroxypropoxy]naphthalen-2-yl]-piperidin-1-ylmethanone
SMILESCN(C)CC(O)COc1cc2ccccc2cc1C(=O)N1CCCCC1
InChIInChI=1S/C21H28N2O3/c1-22(2)14-18(24)15-26-20-13-17-9-5-4-8-16(17)12-19(20)21(25)23-10-6-3-7-11-23/h4-5,8-9,12-13,18,24H,3,6-7,10-11,14-15H2,1-2H3
InChIKeyXMYLAJNYZJSVSX-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.77
Rot. Bonds6

About [3-[3-(dimethylamino)-2-hydroxypropoxy]naphthalen-2-yl]-piperidin-1-ylmethanone

[3-[3-(dimethylamino)-2-hydroxypropoxy]naphthalen-2-yl]-piperidin-1-ylmethanone (PubChem CID 651328) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is [3-[3-(dimethylamino)-2-hydroxypropoxy]naphthalen-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[3-(dimethylamino)-2-hydroxypropoxy]naphthalen-2-yl]-piperidin-1-ylmethanone
PubChem CID651328
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name[3-[3-(dimethylamino)-2-hydroxypropoxy]naphthalen-2-yl]-piperidin-1-ylmethanone
SMILESCN(C)CC(O)COc1cc2ccccc2cc1C(=O)N1CCCCC1
InChIInChI=1S/C21H28N2O3/c1-22(2)14-18(24)15-26-20-13-17-9-5-4-8-16(17)12-19(20)21(25)23-10-6-3-7-11-23/h4-5,8-9,12-13,18,24H,3,6-7,10-11,14-15H2,1-2H3
InChIKeyXMYLAJNYZJSVSX-UHFFFAOYSA-N
XLogP2.77
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(dimethylamino)-2-hydroxypropoxy]naphthalen-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [3-[3-(dimethylamino)-2-hydroxypropoxy]naphthalen-2-yl]-piperidin-1-ylmethanone (CID 651328) is [3-[3-(dimethylamino)-2-hydroxypropoxy]naphthalen-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-[3-(dimethylamino)-2-hydroxypropoxy]naphthalen-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-[3-(dimethylamino)-2-hydroxypropoxy]naphthalen-2-yl]-piperidin-1-ylmethanone is CN(C)CC(O)COc1cc2ccccc2cc1C(=O)N1CCCCC1.
What is the InChIKey of [3-[3-(dimethylamino)-2-hydroxypropoxy]naphthalen-2-yl]-piperidin-1-ylmethanone?
The InChIKey is XMYLAJNYZJSVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-22(2)14-18(24)15-26-20-13-17-9-5-4-8-16(17)12-19(20)21(25)23-10-6-3-7-11-23/h4-5,8-9,12-13,18,24H,3,6-7,10-11,14-15H2,1-2H3.
What are the key properties of [3-[3-(dimethylamino)-2-hydroxypropoxy]naphthalen-2-yl]-piperidin-1-ylmethanone?
[3-[3-(dimethylamino)-2-hydroxypropoxy]naphthalen-2-yl]-piperidin-1-ylmethanone has a molecular weight of 356.47 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(dimethylamino)-2-hydroxypropoxy]naphthalen-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 651328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).