4-[4-[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]benzamide

C20H19Cl2N3O2 — CID 86969133

IUPAC4-[4-[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]benzamide
SMILESNC(=O)c1ccc(N2CCN(C(=O)/C=C/c3cc(Cl)ccc3Cl)CC2)cc1
InChIInChI=1S/C20H19Cl2N3O2/c21-16-4-7-18(22)15(13-16)3-8-19(26)25-11-9-24(10-12-25)17-5-1-14(2-6-17)20(23)27/h1-8,13H,9-12H2,(H2,23,27)/b8-3+
InChIKeyJCROIDKQXXKGHX-FPYGCLRLSA-N
MW404.30 g/mol
LogP3.45
Rot. Bonds4

About 4-[4-[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]benzamide

4-[4-[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]benzamide (PubChem CID 86969133) has the molecular formula C20H19Cl2N3O2 and a molecular weight of 404.30 g/mol. Its IUPAC name is 4-[4-[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound Name4-[4-[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]benzamide
PubChem CID86969133
Molecular FormulaC20H19Cl2N3O2
Molecular Weight404.30 g/mol
Exact Mass403.09
IUPAC Name4-[4-[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]benzamide
SMILESNC(=O)c1ccc(N2CCN(C(=O)/C=C/c3cc(Cl)ccc3Cl)CC2)cc1
InChIInChI=1S/C20H19Cl2N3O2/c21-16-4-7-18(22)15(13-16)3-8-19(26)25-11-9-24(10-12-25)17-5-1-14(2-6-17)20(23)27/h1-8,13H,9-12H2,(H2,23,27)/b8-3+
InChIKeyJCROIDKQXXKGHX-FPYGCLRLSA-N
XLogP3.45
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 53.45
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

1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 75910349
(E)-4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 6296932
(E)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 868669
(E)-3-(2-chloro-6-fluorophenyl)-1-[4-(4-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 1313172
(E)-3-(4-aminophenyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 84552178
(E)-3-(3-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9228502
(E)-3-(3-chloro-4-fluorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 8922074
(E)-3-(5-bromo-2-fluorophenyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 26365764
3-(2,5-dichlorophenyl)-1-(3-ethyl-3-hydroxyazetidin-1-yl)prop-2-en-1-one
CID 77109439
3-(3-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 2932782
4-[4-(5-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]benzamide
CID 166209572
(E)-3-(2,5-dichlorophenyl)-1-(2-methylmorpholin-4-yl)prop-2-en-1-one
CID 47135151

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]benzamide?
The IUPAC name of 4-[4-[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]benzamide (CID 86969133) is 4-[4-[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]benzamide.
What is the SMILES notation for 4-[4-[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]benzamide?
The canonical SMILES for 4-[4-[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]benzamide is NC(=O)c1ccc(N2CCN(C(=O)/C=C/c3cc(Cl)ccc3Cl)CC2)cc1.
What is the InChIKey of 4-[4-[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]benzamide?
The InChIKey is JCROIDKQXXKGHX-FPYGCLRLSA-N. The full InChI is InChI=1S/C20H19Cl2N3O2/c21-16-4-7-18(22)15(13-16)3-8-19(26)25-11-9-24(10-12-25)17-5-1-14(2-6-17)20(23)27/h1-8,13H,9-12H2,(H2,23,27)/b8-3+.
What are the key properties of 4-[4-[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]benzamide?
4-[4-[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]benzamide has a molecular weight of 404.30 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 86969133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).