1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one

C27H28N4O3 — CID 2905888

IUPAC1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(C=Cc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1
InChIInChI=1S/C27H28N4O3/c32-27(14-11-22-7-3-1-4-8-22)30-19-17-29(18-20-30)24-12-13-26(31(33)34)25(21-24)28-16-15-23-9-5-2-6-10-23/h1-14,21,28H,15-20H2
InChIKeyGLNSEYMXCFHHJE-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.61
Rot. Bonds8

About 1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one

1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 2905888) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID2905888
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(C=Cc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1
InChIInChI=1S/C27H28N4O3/c32-27(14-11-22-7-3-1-4-8-22)30-19-17-29(18-20-30)24-12-13-26(31(33)34)25(21-24)28-16-15-23-9-5-2-6-10-23/h1-14,21,28H,15-20H2
InChIKeyGLNSEYMXCFHHJE-UHFFFAOYSA-N
XLogP4.61
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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]-3-phenylprop-2-en-1-one?
The IUPAC name of 1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one (CID 2905888) is 1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one is O=C(C=Cc1ccccc1)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]-3-phenylprop-2-en-1-one?
The InChIKey is GLNSEYMXCFHHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c32-27(14-11-22-7-3-1-4-8-22)30-19-17-29(18-20-30)24-12-13-26(31(33)34)25(21-24)28-16-15-23-9-5-2-6-10-23/h1-14,21,28H,15-20H2.
What are the key properties of 1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 456.55 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 2905888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).