1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-2-phenoxyethanone

C26H28N4O4 — CID 2925268

IUPAC1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1
InChIInChI=1S/C26H28N4O4/c31-26(20-34-23-9-5-2-6-10-23)29-17-15-28(16-18-29)22-11-12-25(30(32)33)24(19-22)27-14-13-21-7-3-1-4-8-21/h1-12,19,27H,13-18,20H2
InChIKeyZYLIGCSKSDAHLN-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.98
Rot. Bonds9

About 1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-2-phenoxyethanone

1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-2-phenoxyethanone (PubChem CID 2925268) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is 1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-2-phenoxyethanone
PubChem CID2925268
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1
InChIInChI=1S/C26H28N4O4/c31-26(20-34-23-9-5-2-6-10-23)29-17-15-28(16-18-29)22-11-12-25(30(32)33)24(19-22)27-14-13-21-7-3-1-4-8-21/h1-12,19,27H,13-18,20H2
InChIKeyZYLIGCSKSDAHLN-UHFFFAOYSA-N
XLogP3.98
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-2-phenoxyethanone (CID 2925268) is 1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1.
What is the InChIKey of 1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-2-phenoxyethanone?
The InChIKey is ZYLIGCSKSDAHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c31-26(20-34-23-9-5-2-6-10-23)29-17-15-28(16-18-29)22-11-12-25(30(32)33)24(19-22)27-14-13-21-7-3-1-4-8-21/h1-12,19,27H,13-18,20H2.
What are the key properties of 1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-2-phenoxyethanone?
1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-2-phenoxyethanone has a molecular weight of 460.53 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 2925268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).