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

C22H20ClN3O3 — CID 55888169

IUPAC2-[(E)-3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1ccccc1/C=C/C(=O)N1CCN(C(=O)COc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H20ClN3O3/c23-19-6-8-20(9-7-19)29-16-22(28)26-13-11-25(12-14-26)21(27)10-5-17-3-1-2-4-18(17)15-24/h1-10H,11-14,16H2/b10-5+
InChIKeyUYZCNPYRRKPGHW-BJMVGYQFSA-N
MW409.87 g/mol
LogP2.97
Rot. Bonds5

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

2-[(E)-3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile (PubChem CID 55888169) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is 2-[(E)-3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name2-[(E)-3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile
PubChem CID55888169
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name2-[(E)-3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1ccccc1/C=C/C(=O)N1CCN(C(=O)COc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H20ClN3O3/c23-19-6-8-20(9-7-19)29-16-22(28)26-13-11-25(12-14-26)21(27)10-5-17-3-1-2-4-18(17)15-24/h1-10H,11-14,16H2/b10-5+
InChIKeyUYZCNPYRRKPGHW-BJMVGYQFSA-N
XLogP2.97
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzonitrile
CID 47130966
N-[4-[(E)-3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 55887140
2-[(E)-3-[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-3-oxoprop-1-enyl]benzonitrile chloride
CID 18528343
(E)-1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-(5-fluoro-3-pyridinyl)prop-2-en-1-one
CID 86891599
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108536476
2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]propanenitrile
CID 63337761
2-(4-chlorophenoxy)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
CID 1074737
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
CID 171154693
3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 133283771
1-[4-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]-5-phenylpenta-1,4-dien-3-one
CID 175377895
3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]butanenitrile
CID 51091678
(3R)-3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]butanenitrile
CID 94498307

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile?
The IUPAC name of 2-[(E)-3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile (CID 55888169) is 2-[(E)-3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile.
What is the SMILES notation for 2-[(E)-3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile?
The canonical SMILES for 2-[(E)-3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile is N#Cc1ccccc1/C=C/C(=O)N1CCN(C(=O)COc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[(E)-3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile?
The InChIKey is UYZCNPYRRKPGHW-BJMVGYQFSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c23-19-6-8-20(9-7-19)29-16-22(28)26-13-11-25(12-14-26)21(27)10-5-17-3-1-2-4-18(17)15-24/h1-10H,11-14,16H2/b10-5+.
What are the key properties of 2-[(E)-3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile?
2-[(E)-3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile has a molecular weight of 409.87 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile is sourced from PubChem (CID 55888169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).