2-phenylmethoxy-1-(4-pyridin-3-ylpiperazin-1-yl)ethanone

C18H21N3O2 — CID 53319893

IUPAC2-phenylmethoxy-1-(4-pyridin-3-ylpiperazin-1-yl)ethanone
SMILESO=C(COCc1ccccc1)N1CCN(c2cccnc2)CC1
InChIInChI=1S/C18H21N3O2/c22-18(15-23-14-16-5-2-1-3-6-16)21-11-9-20(10-12-21)17-7-4-8-19-13-17/h1-8,13H,9-12,14-15H2
InChIKeyIPSMTAHNWHPVQS-UHFFFAOYSA-N
MW311.38 g/mol
LogP1.95
Rot. Bonds5

About 2-phenylmethoxy-1-(4-pyridin-3-ylpiperazin-1-yl)ethanone

2-phenylmethoxy-1-(4-pyridin-3-ylpiperazin-1-yl)ethanone (PubChem CID 53319893) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-phenylmethoxy-1-(4-pyridin-3-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-phenylmethoxy-1-(4-pyridin-3-ylpiperazin-1-yl)ethanone
PubChem CID53319893
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name2-phenylmethoxy-1-(4-pyridin-3-ylpiperazin-1-yl)ethanone
SMILESO=C(COCc1ccccc1)N1CCN(c2cccnc2)CC1
InChIInChI=1S/C18H21N3O2/c22-18(15-23-14-16-5-2-1-3-6-16)21-11-9-20(10-12-21)17-7-4-8-19-13-17/h1-8,13H,9-12,14-15H2
InChIKeyIPSMTAHNWHPVQS-UHFFFAOYSA-N
XLogP1.95
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxy-1-(4-pyridin-3-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-phenylmethoxy-1-(4-pyridin-3-ylpiperazin-1-yl)ethanone (CID 53319893) is 2-phenylmethoxy-1-(4-pyridin-3-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-phenylmethoxy-1-(4-pyridin-3-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-phenylmethoxy-1-(4-pyridin-3-ylpiperazin-1-yl)ethanone is O=C(COCc1ccccc1)N1CCN(c2cccnc2)CC1.
What is the InChIKey of 2-phenylmethoxy-1-(4-pyridin-3-ylpiperazin-1-yl)ethanone?
The InChIKey is IPSMTAHNWHPVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c22-18(15-23-14-16-5-2-1-3-6-16)21-11-9-20(10-12-21)17-7-4-8-19-13-17/h1-8,13H,9-12,14-15H2.
What are the key properties of 2-phenylmethoxy-1-(4-pyridin-3-ylpiperazin-1-yl)ethanone?
2-phenylmethoxy-1-(4-pyridin-3-ylpiperazin-1-yl)ethanone has a molecular weight of 311.38 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxy-1-(4-pyridin-3-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 53319893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).