1-[4-(4-aminophenyl)piperazin-1-yl]ethanone

C12H17N3O — CID 736269

IUPAC1-[4-(4-aminophenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(N)cc2)CC1
InChIInChI=1S/C12H17N3O/c1-10(16)14-6-8-15(9-7-14)12-4-2-11(13)3-5-12/h2-5H,6-9,13H2,1H3
InChIKeyAFVUJJNEILZYJQ-UHFFFAOYSA-N
MW219.29 g/mol
LogP0.94
Rot. Bonds1

About 1-[4-(4-aminophenyl)piperazin-1-yl]ethanone

1-[4-(4-aminophenyl)piperazin-1-yl]ethanone (PubChem CID 736269) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 1-[4-(4-aminophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-aminophenyl)piperazin-1-yl]ethanone
PubChem CID736269
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name1-[4-(4-aminophenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(N)cc2)CC1
InChIInChI=1S/C12H17N3O/c1-10(16)14-6-8-15(9-7-14)12-4-2-11(13)3-5-12/h2-5H,6-9,13H2,1H3
InChIKeyAFVUJJNEILZYJQ-UHFFFAOYSA-N
XLogP0.94
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(4-aminophenyl)piperazin-1-yl]ethanone (CID 736269) is 1-[4-(4-aminophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-aminophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-aminophenyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(N)cc2)CC1.
What is the InChIKey of 1-[4-(4-aminophenyl)piperazin-1-yl]ethanone?
The InChIKey is AFVUJJNEILZYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-10(16)14-6-8-15(9-7-14)12-4-2-11(13)3-5-12/h2-5H,6-9,13H2,1H3.
What are the key properties of 1-[4-(4-aminophenyl)piperazin-1-yl]ethanone?
1-[4-(4-aminophenyl)piperazin-1-yl]ethanone has a molecular weight of 219.29 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 736269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).