1-[(3S)-4-(oxane-4-carbonyl)-3-phenylpiperazin-1-yl]ethanone

C18H24N2O3 — CID 124947252

IUPAC1-[(3S)-4-(oxane-4-carbonyl)-3-phenylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)C2CCOCC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C18H24N2O3/c1-14(21)19-9-10-20(18(22)16-7-11-23-12-8-16)17(13-19)15-5-3-2-4-6-15/h2-6,16-17H,7-13H2,1H3/t17-/m1/s1
InChIKeyCEMVVHUVQMPTSG-QGZVFWFLSA-N
MW316.40 g/mol
LogP1.85
Rot. Bonds2

About 1-[(3S)-4-(oxane-4-carbonyl)-3-phenylpiperazin-1-yl]ethanone

1-[(3S)-4-(oxane-4-carbonyl)-3-phenylpiperazin-1-yl]ethanone (PubChem CID 124947252) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-[(3S)-4-(oxane-4-carbonyl)-3-phenylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-4-(oxane-4-carbonyl)-3-phenylpiperazin-1-yl]ethanone
PubChem CID124947252
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name1-[(3S)-4-(oxane-4-carbonyl)-3-phenylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)C2CCOCC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C18H24N2O3/c1-14(21)19-9-10-20(18(22)16-7-11-23-12-8-16)17(13-19)15-5-3-2-4-6-15/h2-6,16-17H,7-13H2,1H3/t17-/m1/s1
InChIKeyCEMVVHUVQMPTSG-QGZVFWFLSA-N
XLogP1.85
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methyl-2-phenylpiperazin-1-yl)-(oxan-4-yl)methanone
CID 51251992
1-[(3S,3aS,7aR)-1-(oxane-4-carbonyl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone
CID 110124552
1-[(2S)-4-(1-methylpiperidine-4-carbonyl)-2-phenylpiperazin-1-yl]ethanone
CID 124972769
1-[(3S)-4-acetyl-3-phenylpiperazin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 125002392
1-[(2S)-4-acetyl-2-phenylpiperazin-1-yl]-3-methoxypropan-1-one
CID 125013501
1-[(3S)-4-(2-methylpyrazole-3-carbonyl)-3-phenylpiperazin-1-yl]ethanone
CID 124986438
1-[(3S)-3-phenyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]ethanone
CID 124951880
1-[4-(1-methylpyrazole-3-carbonyl)-3-phenylpiperazin-1-yl]ethanone
CID 110097808
1-[(3S)-4-(1-methylpyrrole-2-carbonyl)-3-phenylpiperazin-1-yl]ethanone
CID 124956509
3-[(2R)-4-acetyl-1-(cyclobutanecarbonyl)piperazin-2-yl]-N-methylbenzamide
CID 124961666
1-[(2R)-4-acetyl-2-phenylpiperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 124964959
oxan-4-yl-(4-phenylpiperazin-1-yl)methanone
CID 78802039

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-(oxane-4-carbonyl)-3-phenylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-4-(oxane-4-carbonyl)-3-phenylpiperazin-1-yl]ethanone (CID 124947252) is 1-[(3S)-4-(oxane-4-carbonyl)-3-phenylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-4-(oxane-4-carbonyl)-3-phenylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-4-(oxane-4-carbonyl)-3-phenylpiperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)C2CCOCC2)[C@@H](c2ccccc2)C1.
What is the InChIKey of 1-[(3S)-4-(oxane-4-carbonyl)-3-phenylpiperazin-1-yl]ethanone?
The InChIKey is CEMVVHUVQMPTSG-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-14(21)19-9-10-20(18(22)16-7-11-23-12-8-16)17(13-19)15-5-3-2-4-6-15/h2-6,16-17H,7-13H2,1H3/t17-/m1/s1.
What are the key properties of 1-[(3S)-4-(oxane-4-carbonyl)-3-phenylpiperazin-1-yl]ethanone?
1-[(3S)-4-(oxane-4-carbonyl)-3-phenylpiperazin-1-yl]ethanone has a molecular weight of 316.40 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-(oxane-4-carbonyl)-3-phenylpiperazin-1-yl]ethanone is sourced from PubChem (CID 124947252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).