(2S)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-prop-2-enoxypropan-1-one

C18H26N2O3 — CID 95601915

IUPAC(2S)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-prop-2-enoxypropan-1-one
SMILESC=CCO[C@@H](C)C(=O)N1CCN(C[C@@H](O)c2ccccc2)CC1
InChIInChI=1S/C18H26N2O3/c1-3-13-23-15(2)18(22)20-11-9-19(10-12-20)14-17(21)16-7-5-4-6-8-16/h3-8,15,17,21H,1,9-14H2,2H3/t15-,17+/m0/s1
InChIKeyNBXVSJLBVIBLKK-DOTOQJQBSA-N
MW318.42 g/mol
LogP1.46
Rot. Bonds7

About (2S)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-prop-2-enoxypropan-1-one

(2S)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-prop-2-enoxypropan-1-one (PubChem CID 95601915) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is (2S)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-prop-2-enoxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-prop-2-enoxypropan-1-one
PubChem CID95601915
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name(2S)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-prop-2-enoxypropan-1-one
SMILESC=CCO[C@@H](C)C(=O)N1CCN(C[C@@H](O)c2ccccc2)CC1
InChIInChI=1S/C18H26N2O3/c1-3-13-23-15(2)18(22)20-11-9-19(10-12-20)14-17(21)16-7-5-4-6-8-16/h3-8,15,17,21H,1,9-14H2,2H3/t15-,17+/m0/s1
InChIKeyNBXVSJLBVIBLKK-DOTOQJQBSA-N
XLogP1.46
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-prop-2-enoxypropan-1-one
CID 95601912
(2S)-2-(cyclopropylmethoxy)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]propan-1-one
CID 95601907
(2R)-2-(cyclopropylmethoxy)-1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]propan-1-one
CID 95601906
ethyl 4-(2-hydroxy-2-phenylethyl)piperazine-1-carboxylate
CID 3269514
ethyl 4-[(2S)-2-hydroxy-2-phenylethyl]piperazine-1-carboxylate
CID 2106477
(2R)-2-ethoxy-1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]butan-1-one
CID 95347642
1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-methylbutane-1,2-dione
CID 124744287
(2S)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 95601884
(2R)-2-but-3-enoxy-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one
CID 95348371
(2S)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-prop-2-enoxypropan-1-one
CID 97435313
(2S)-2-amino-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 119879988
1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-phenylethanone
CID 94085003

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-prop-2-enoxypropan-1-one?
The IUPAC name of (2S)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-prop-2-enoxypropan-1-one (CID 95601915) is (2S)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-prop-2-enoxypropan-1-one.
What is the SMILES notation for (2S)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-prop-2-enoxypropan-1-one?
The canonical SMILES for (2S)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-prop-2-enoxypropan-1-one is C=CCO[C@@H](C)C(=O)N1CCN(C[C@@H](O)c2ccccc2)CC1.
What is the InChIKey of (2S)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-prop-2-enoxypropan-1-one?
The InChIKey is NBXVSJLBVIBLKK-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-3-13-23-15(2)18(22)20-11-9-19(10-12-20)14-17(21)16-7-5-4-6-8-16/h3-8,15,17,21H,1,9-14H2,2H3/t15-,17+/m0/s1.
What are the key properties of (2S)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-prop-2-enoxypropan-1-one?
(2S)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-prop-2-enoxypropan-1-one has a molecular weight of 318.42 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-prop-2-enoxypropan-1-one is sourced from PubChem (CID 95601915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).