2-[(E)-3-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile

C20H19N3O2 — CID 75402289

IUPAC2-[(E)-3-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1ccccc1/C=C/C(=O)N1CCN(c2cccc(O)c2)CC1
InChIInChI=1S/C20H19N3O2/c21-15-17-5-2-1-4-16(17)8-9-20(25)23-12-10-22(11-13-23)18-6-3-7-19(24)14-18/h1-9,14,24H,10-13H2/b9-8+
InChIKeyXBMSKICQNZDJLT-CMDGGOBGSA-N
MW333.39 g/mol
LogP2.63
Rot. Bonds3

About 2-[(E)-3-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile

2-[(E)-3-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile (PubChem CID 75402289) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-[(E)-3-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name2-[(E)-3-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile
PubChem CID75402289
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name2-[(E)-3-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1ccccc1/C=C/C(=O)N1CCN(c2cccc(O)c2)CC1
InChIInChI=1S/C20H19N3O2/c21-15-17-5-2-1-4-16(17)8-9-20(25)23-12-10-22(11-13-23)18-6-3-7-19(24)14-18/h1-9,14,24H,10-13H2/b9-8+
InChIKeyXBMSKICQNZDJLT-CMDGGOBGSA-N
XLogP2.63
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-1-enyl]benzonitrile
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(E)-3-(2-fluorophenyl)-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one
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4-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile
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3-(3-fluoro-4-methoxyphenyl)-1-[4-(3-hydroxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 91942078
2-[(E)-3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile
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2-[(E)-3-[(3S)-3-anilinopyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 95336142
(E)-3-(4-bromophenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 6014172
3-(2-fluorophenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 84925595
2-[(E)-3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 41311295
(E)-3-(5-bromo-2-fluorophenyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 26365764
3-[3-[(E)-3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile?
The IUPAC name of 2-[(E)-3-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile (CID 75402289) is 2-[(E)-3-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile.
What is the SMILES notation for 2-[(E)-3-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile?
The canonical SMILES for 2-[(E)-3-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile is N#Cc1ccccc1/C=C/C(=O)N1CCN(c2cccc(O)c2)CC1.
What is the InChIKey of 2-[(E)-3-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile?
The InChIKey is XBMSKICQNZDJLT-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H19N3O2/c21-15-17-5-2-1-4-16(17)8-9-20(25)23-12-10-22(11-13-23)18-6-3-7-19(24)14-18/h1-9,14,24H,10-13H2/b9-8+.
What are the key properties of 2-[(E)-3-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile?
2-[(E)-3-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile has a molecular weight of 333.39 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile is sourced from PubChem (CID 75402289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).