1-[4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3-methoxyphenyl]ethanone

C21H27N3O4 — CID 2946645

IUPAC1-[4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCC(O)CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H27N3O4/c1-16(25)17-6-7-19(20(13-17)27-2)28-15-18(26)14-23-9-11-24(12-10-23)21-5-3-4-8-22-21/h3-8,13,18,26H,9-12,14-15H2,1-2H3
InChIKeyNZNQLLYFUKYWPF-UHFFFAOYSA-N
MW385.46 g/mol
LogP1.85
Rot. Bonds8

About 1-[4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3-methoxyphenyl]ethanone

1-[4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3-methoxyphenyl]ethanone (PubChem CID 2946645) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3-methoxyphenyl]ethanone
PubChem CID2946645
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name1-[4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCC(O)CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H27N3O4/c1-16(25)17-6-7-19(20(13-17)27-2)28-15-18(26)14-23-9-11-24(12-10-23)21-5-3-4-8-22-21/h3-8,13,18,26H,9-12,14-15H2,1-2H3
InChIKeyNZNQLLYFUKYWPF-UHFFFAOYSA-N
XLogP1.85
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3-methoxyphenyl]ethanone (CID 2946645) is 1-[4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OCC(O)CN1CCN(c2ccccn2)CC1.
What is the InChIKey of 1-[4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3-methoxyphenyl]ethanone?
The InChIKey is NZNQLLYFUKYWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-16(25)17-6-7-19(20(13-17)27-2)28-15-18(26)14-23-9-11-24(12-10-23)21-5-3-4-8-22-21/h3-8,13,18,26H,9-12,14-15H2,1-2H3.
What are the key properties of 1-[4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3-methoxyphenyl]ethanone?
1-[4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3-methoxyphenyl]ethanone has a molecular weight of 385.46 g/mol, XLogP of 1.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 2946645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).