1-[2-(4-methylpiperazin-1-yl)-4-[(2R)-oxan-2-yl]oxyphenyl]ethanone

C18H26N2O3 — CID 129391965

IUPAC1-[2-(4-methylpiperazin-1-yl)-4-[(2R)-oxan-2-yl]oxyphenyl]ethanone
SMILESCC(=O)c1ccc(O[C@@H]2CCCCO2)cc1N1CCN(C)CC1
InChIInChI=1S/C18H26N2O3/c1-14(21)16-7-6-15(23-18-5-3-4-12-22-18)13-17(16)20-10-8-19(2)9-11-20/h6-7,13,18H,3-5,8-12H2,1-2H3/t18-/m1/s1
InChIKeyJDXHRJQJEUHVJQ-GOSISDBHSA-N
MW318.42 g/mol
LogP2.55
Rot. Bonds4

About 1-[2-(4-methylpiperazin-1-yl)-4-[(2R)-oxan-2-yl]oxyphenyl]ethanone

1-[2-(4-methylpiperazin-1-yl)-4-[(2R)-oxan-2-yl]oxyphenyl]ethanone (PubChem CID 129391965) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[2-(4-methylpiperazin-1-yl)-4-[(2R)-oxan-2-yl]oxyphenyl]ethanone.

Molecular Properties

Compound Name1-[2-(4-methylpiperazin-1-yl)-4-[(2R)-oxan-2-yl]oxyphenyl]ethanone
PubChem CID129391965
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name1-[2-(4-methylpiperazin-1-yl)-4-[(2R)-oxan-2-yl]oxyphenyl]ethanone
SMILESCC(=O)c1ccc(O[C@@H]2CCCCO2)cc1N1CCN(C)CC1
InChIInChI=1S/C18H26N2O3/c1-14(21)16-7-6-15(23-18-5-3-4-12-22-18)13-17(16)20-10-8-19(2)9-11-20/h6-7,13,18H,3-5,8-12H2,1-2H3/t18-/m1/s1
InChIKeyJDXHRJQJEUHVJQ-GOSISDBHSA-N
XLogP2.55
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylpiperazin-1-yl)-4-[(2R)-oxan-2-yl]oxyphenyl]ethanone?
The IUPAC name of 1-[2-(4-methylpiperazin-1-yl)-4-[(2R)-oxan-2-yl]oxyphenyl]ethanone (CID 129391965) is 1-[2-(4-methylpiperazin-1-yl)-4-[(2R)-oxan-2-yl]oxyphenyl]ethanone.
What is the SMILES notation for 1-[2-(4-methylpiperazin-1-yl)-4-[(2R)-oxan-2-yl]oxyphenyl]ethanone?
The canonical SMILES for 1-[2-(4-methylpiperazin-1-yl)-4-[(2R)-oxan-2-yl]oxyphenyl]ethanone is CC(=O)c1ccc(O[C@@H]2CCCCO2)cc1N1CCN(C)CC1.
What is the InChIKey of 1-[2-(4-methylpiperazin-1-yl)-4-[(2R)-oxan-2-yl]oxyphenyl]ethanone?
The InChIKey is JDXHRJQJEUHVJQ-GOSISDBHSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-14(21)16-7-6-15(23-18-5-3-4-12-22-18)13-17(16)20-10-8-19(2)9-11-20/h6-7,13,18H,3-5,8-12H2,1-2H3/t18-/m1/s1.
What are the key properties of 1-[2-(4-methylpiperazin-1-yl)-4-[(2R)-oxan-2-yl]oxyphenyl]ethanone?
1-[2-(4-methylpiperazin-1-yl)-4-[(2R)-oxan-2-yl]oxyphenyl]ethanone has a molecular weight of 318.42 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylpiperazin-1-yl)-4-[(2R)-oxan-2-yl]oxyphenyl]ethanone is sourced from PubChem (CID 129391965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).