2-(4-acetylanilino)-1-(4-benzylpiperazin-1-yl)ethanone

C21H25N3O2 — CID 109002057

IUPAC2-(4-acetylanilino)-1-(4-benzylpiperazin-1-yl)ethanone
SMILESCC(=O)c1ccc(NCC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H25N3O2/c1-17(25)19-7-9-20(10-8-19)22-15-21(26)24-13-11-23(12-14-24)16-18-5-3-2-4-6-18/h2-10,22H,11-16H2,1H3
InChIKeyKGIYBKOBOXWMBI-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.65
Rot. Bonds6

About 2-(4-acetylanilino)-1-(4-benzylpiperazin-1-yl)ethanone

2-(4-acetylanilino)-1-(4-benzylpiperazin-1-yl)ethanone (PubChem CID 109002057) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-(4-acetylanilino)-1-(4-benzylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-acetylanilino)-1-(4-benzylpiperazin-1-yl)ethanone
PubChem CID109002057
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name2-(4-acetylanilino)-1-(4-benzylpiperazin-1-yl)ethanone
SMILESCC(=O)c1ccc(NCC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H25N3O2/c1-17(25)19-7-9-20(10-8-19)22-15-21(26)24-13-11-23(12-14-24)16-18-5-3-2-4-6-18/h2-10,22H,11-16H2,1H3
InChIKeyKGIYBKOBOXWMBI-UHFFFAOYSA-N
XLogP2.65
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]amino]benzoate
CID 109002062
2-(4-acetylanilino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 2450811
1-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-2-anilinoethanone
CID 68841046
1-(4-benzylpiperazin-1-yl)-2-(3-chloroanilino)ethanone
CID 109002032
N-[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl]-4-benzylpiperazine-1-carboxamide
CID 71829663
1-(4-benzylpiperazin-1-yl)-2-(butan-2-ylamino)ethanone
CID 60684325
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 2095623
1-(4-benzylpiperazin-1-yl)-2-(2,3-dimethylanilino)ethanone
CID 109002020
1-(4-benzylpiperazin-1-yl)-2-[(5-methyl-1,2-oxazol-3-yl)amino]ethanone
CID 109002094
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
2-(4-acetylanilino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 71116229

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylanilino)-1-(4-benzylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-acetylanilino)-1-(4-benzylpiperazin-1-yl)ethanone (CID 109002057) is 2-(4-acetylanilino)-1-(4-benzylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-acetylanilino)-1-(4-benzylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-acetylanilino)-1-(4-benzylpiperazin-1-yl)ethanone is CC(=O)c1ccc(NCC(=O)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 2-(4-acetylanilino)-1-(4-benzylpiperazin-1-yl)ethanone?
The InChIKey is KGIYBKOBOXWMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-17(25)19-7-9-20(10-8-19)22-15-21(26)24-13-11-23(12-14-24)16-18-5-3-2-4-6-18/h2-10,22H,11-16H2,1H3.
What are the key properties of 2-(4-acetylanilino)-1-(4-benzylpiperazin-1-yl)ethanone?
2-(4-acetylanilino)-1-(4-benzylpiperazin-1-yl)ethanone has a molecular weight of 351.45 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylanilino)-1-(4-benzylpiperazin-1-yl)ethanone is sourced from PubChem (CID 109002057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).