(E)-1-[4-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one

C18H24N2O2 — CID 97038768

IUPAC(E)-1-[4-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCN(C[C@@H](O)C2CC2)CC1
InChIInChI=1S/C18H24N2O2/c21-17(16-7-8-16)14-19-10-12-20(13-11-19)18(22)9-6-15-4-2-1-3-5-15/h1-6,9,16-17,21H,7-8,10-14H2/b9-6+/t17-/m1/s1
InChIKeyQADCBFFDWMEPNP-RCMYXZNBSA-N
MW300.40 g/mol
LogP1.61
Rot. Bonds5

About (E)-1-[4-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[4-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 97038768) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is (E)-1-[4-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID97038768
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name(E)-1-[4-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCN(C[C@@H](O)C2CC2)CC1
InChIInChI=1S/C18H24N2O2/c21-17(16-7-8-16)14-19-10-12-20(13-11-19)18(22)9-6-15-4-2-1-3-5-15/h1-6,9,16-17,21H,7-8,10-14H2/b9-6+/t17-/m1/s1
InChIKeyQADCBFFDWMEPNP-RCMYXZNBSA-N
XLogP1.61
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 1119139
(E)-1-[4-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 97038867
1-[4-[2-(furan-2-yl)-2-hydroxyethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride
CID 91939147
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
(E)-1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 43415922
ethyl 2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]acetate
CID 6445279
2-(2-chlorophenyl)-1-[4-[(2R)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]ethanone
CID 97038805
4-(3-phenylprop-2-enoyl)piperazine-1-carbaldehyde
CID 85433979
ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate
CID 3334141
1-[4-[1-hydroxy-2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 69407253
(E)-3-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 95750059
1-(3-phenylprop-2-enoyl)piperidine-4-carboxamide
CID 846355

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one (CID 97038768) is (E)-1-[4-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CCN(C[C@@H](O)C2CC2)CC1.
What is the InChIKey of (E)-1-[4-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is QADCBFFDWMEPNP-RCMYXZNBSA-N. The full InChI is InChI=1S/C18H24N2O2/c21-17(16-7-8-16)14-19-10-12-20(13-11-19)18(22)9-6-15-4-2-1-3-5-15/h1-6,9,16-17,21H,7-8,10-14H2/b9-6+/t17-/m1/s1.
What are the key properties of (E)-1-[4-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[4-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 300.40 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 97038768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).