1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-methylbutane-1,2-dione

C17H24N2O3 — CID 124744287

IUPAC1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-methylbutane-1,2-dione
SMILESCC(C)C(=O)C(=O)N1CCN(C[C@H](O)c2ccccc2)CC1
InChIInChI=1S/C17H24N2O3/c1-13(2)16(21)17(22)19-10-8-18(9-11-19)12-15(20)14-6-4-3-5-7-14/h3-7,13,15,20H,8-12H2,1-2H3/t15-/m0/s1
InChIKeyZWMXCSAKDHZDLX-HNNXBMFYSA-N
MW304.39 g/mol
LogP1.09
Rot. Bonds5

About 1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-methylbutane-1,2-dione

1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-methylbutane-1,2-dione (PubChem CID 124744287) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-methylbutane-1,2-dione.

Molecular Properties

Compound Name1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-methylbutane-1,2-dione
PubChem CID124744287
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-methylbutane-1,2-dione
SMILESCC(C)C(=O)C(=O)N1CCN(C[C@H](O)c2ccccc2)CC1
InChIInChI=1S/C17H24N2O3/c1-13(2)16(21)17(22)19-10-8-18(9-11-19)12-15(20)14-6-4-3-5-7-14/h3-7,13,15,20H,8-12H2,1-2H3/t15-/m0/s1
InChIKeyZWMXCSAKDHZDLX-HNNXBMFYSA-N
XLogP1.09
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-phenylethanone
CID 94085003
ethyl 4-[(2S)-2-hydroxy-2-phenylethyl]piperazine-1-carboxylate
CID 2106477
ethyl 4-(2-hydroxy-2-phenylethyl)piperazine-1-carboxylate
CID 3269514
[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 111105254
1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
CID 119879983
1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 95311755
2-amino-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-2-phenylpropan-1-one
CID 120596642
(2S)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-prop-2-enoxypropan-1-one
CID 95601915
(2R)-1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-prop-2-enoxypropan-1-one
CID 95601912
1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-propoxyethanone
CID 95345396
[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 95351959
(2R)-2-ethoxy-1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]butan-1-one
CID 95347642

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-methylbutane-1,2-dione?
The IUPAC name of 1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-methylbutane-1,2-dione (CID 124744287) is 1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-methylbutane-1,2-dione.
What is the SMILES notation for 1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-methylbutane-1,2-dione?
The canonical SMILES for 1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-methylbutane-1,2-dione is CC(C)C(=O)C(=O)N1CCN(C[C@H](O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-methylbutane-1,2-dione?
The InChIKey is ZWMXCSAKDHZDLX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-13(2)16(21)17(22)19-10-8-18(9-11-19)12-15(20)14-6-4-3-5-7-14/h3-7,13,15,20H,8-12H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-methylbutane-1,2-dione?
1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-methylbutane-1,2-dione has a molecular weight of 304.39 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-methylbutane-1,2-dione is sourced from PubChem (CID 124744287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).