1-(3,4-dihydroxyphenyl)-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone

C21H24N2O3 — CID 110209124

IUPAC1-(3,4-dihydroxyphenyl)-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(CC=Cc2ccccc2)CC1)c1ccc(O)c(O)c1
InChIInChI=1S/C21H24N2O3/c24-19-9-8-18(15-20(19)25)21(26)16-23-13-11-22(12-14-23)10-4-7-17-5-2-1-3-6-17/h1-9,15,24-25H,10-14,16H2
InChIKeyLPAHPBSFMREBAD-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.61
Rot. Bonds6

About 1-(3,4-dihydroxyphenyl)-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone

1-(3,4-dihydroxyphenyl)-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone (PubChem CID 110209124) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
PubChem CID110209124
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name1-(3,4-dihydroxyphenyl)-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(CC=Cc2ccccc2)CC1)c1ccc(O)c(O)c1
InChIInChI=1S/C21H24N2O3/c24-19-9-8-18(15-20(19)25)21(26)16-23-13-11-22(12-14-23)10-4-7-17-5-2-1-3-6-17/h1-9,15,24-25H,10-14,16H2
InChIKeyLPAHPBSFMREBAD-UHFFFAOYSA-N
XLogP2.61
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(3,4-dihydroxyphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 113199241
2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 43397283
(3-hydroxy-4-methoxyphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 168948492
[3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6103975
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
(3-hydroxyphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 78785217
naphthalen-2-yl-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 3958448
3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propanoic acid
CID 67280873
4-[[2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]acetyl]amino]benzamide
CID 4834495
2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 108992859
(4-bromophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 1227467
(2,6-dichloro-4-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 78768431

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone (CID 110209124) is 1-(3,4-dihydroxyphenyl)-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone is O=C(CN1CCN(CC=Cc2ccccc2)CC1)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone?
The InChIKey is LPAHPBSFMREBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c24-19-9-8-18(15-20(19)25)21(26)16-23-13-11-22(12-14-23)10-4-7-17-5-2-1-3-6-17/h1-9,15,24-25H,10-14,16H2.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone?
1-(3,4-dihydroxyphenyl)-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone has a molecular weight of 352.43 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 110209124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).