N-[(E)-3-(4-benzylpiperazin-1-yl)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]acetamide

C22H24ClN3O2 — CID 18524133

IUPACN-[(E)-3-(4-benzylpiperazin-1-yl)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]acetamide
SMILESCC(=O)N/C(=C/c1ccccc1Cl)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H24ClN3O2/c1-17(27)24-21(15-19-9-5-6-10-20(19)23)22(28)26-13-11-25(12-14-26)16-18-7-3-2-4-8-18/h2-10,15H,11-14,16H2,1H3,(H,24,27)/b21-15+
InChIKeyTYVQFDGXWDFTOB-RCCKNPSSSA-N
MW397.91 g/mol
LogP3.16
Rot. Bonds5

About N-[(E)-3-(4-benzylpiperazin-1-yl)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]acetamide

N-[(E)-3-(4-benzylpiperazin-1-yl)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]acetamide (PubChem CID 18524133) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is N-[(E)-3-(4-benzylpiperazin-1-yl)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-3-(4-benzylpiperazin-1-yl)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]acetamide
PubChem CID18524133
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC NameN-[(E)-3-(4-benzylpiperazin-1-yl)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]acetamide
SMILESCC(=O)N/C(=C/c1ccccc1Cl)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H24ClN3O2/c1-17(27)24-21(15-19-9-5-6-10-20(19)23)22(28)26-13-11-25(12-14-26)16-18-7-3-2-4-8-18/h2-10,15H,11-14,16H2,1H3,(H,24,27)/b21-15+
InChIKeyTYVQFDGXWDFTOB-RCCKNPSSSA-N
XLogP3.16
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 53.16
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-benzylpiperazin-1-yl)-2-methyl-3-phenylprop-2-en-1-one
CID 667699
N-[(E)-3-(4-benzylpiperazin-1-yl)-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 124658281
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-acetamido-3-phenylprop-2-enoate
CID 55355029
2-(4-benzylpiperazin-1-yl)-N-(2-chlorophenyl)-2-oxoacetamide
CID 44892193
N-[(Z)-3-(4-methylpiperazin-1-yl)-3-oxo-1-phenylprop-1-en-2-yl]acetamide
CID 17271674
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoacetic acid
CID 141207482
1-(4-benzylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)ethane-1,2-dione
CID 108504526
(4-benzylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987856
N-[1-(2-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 3114615
1-(4-benzylpiperazin-1-yl)propan-2-one
CID 60649722
2-(4-benzylpiperazin-1-yl)-N-(2-chloroethyl)-2-oxoacetamide
CID 108513856

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(4-benzylpiperazin-1-yl)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]acetamide?
The IUPAC name of N-[(E)-3-(4-benzylpiperazin-1-yl)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]acetamide (CID 18524133) is N-[(E)-3-(4-benzylpiperazin-1-yl)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]acetamide.
What is the SMILES notation for N-[(E)-3-(4-benzylpiperazin-1-yl)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]acetamide?
The canonical SMILES for N-[(E)-3-(4-benzylpiperazin-1-yl)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]acetamide is CC(=O)N/C(=C/c1ccccc1Cl)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[(E)-3-(4-benzylpiperazin-1-yl)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]acetamide?
The InChIKey is TYVQFDGXWDFTOB-RCCKNPSSSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-17(27)24-21(15-19-9-5-6-10-20(19)23)22(28)26-13-11-25(12-14-26)16-18-7-3-2-4-8-18/h2-10,15H,11-14,16H2,1H3,(H,24,27)/b21-15+.
What are the key properties of N-[(E)-3-(4-benzylpiperazin-1-yl)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]acetamide?
N-[(E)-3-(4-benzylpiperazin-1-yl)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]acetamide has a molecular weight of 397.91 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(4-benzylpiperazin-1-yl)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]acetamide is sourced from PubChem (CID 18524133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).