2-nitro-N-(1-phenylethyl)-5-piperazin-1-ylaniline

C18H22N4O2 — CID 2771402

IUPAC2-nitro-N-(1-phenylethyl)-5-piperazin-1-ylaniline
SMILESCC(Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H22N4O2/c1-14(15-5-3-2-4-6-15)20-17-13-16(7-8-18(17)22(23)24)21-11-9-19-10-12-21/h2-8,13-14,19-20H,9-12H2,1H3
InChIKeyJQUVGLLRFOSZIX-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.18
Rot. Bonds5

About 2-nitro-N-(1-phenylethyl)-5-piperazin-1-ylaniline

2-nitro-N-(1-phenylethyl)-5-piperazin-1-ylaniline (PubChem CID 2771402) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-nitro-N-(1-phenylethyl)-5-piperazin-1-ylaniline.

Molecular Properties

Compound Name2-nitro-N-(1-phenylethyl)-5-piperazin-1-ylaniline
PubChem CID2771402
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name2-nitro-N-(1-phenylethyl)-5-piperazin-1-ylaniline
SMILESCC(Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H22N4O2/c1-14(15-5-3-2-4-6-15)20-17-13-16(7-8-18(17)22(23)24)21-11-9-19-10-12-21/h2-8,13-14,19-20H,9-12H2,1H3
InChIKeyJQUVGLLRFOSZIX-UHFFFAOYSA-N
XLogP3.18
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-nitro-N-(1-phenylethyl)-5-piperazin-1-ylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N'-Bis(2,4-dinitrophenyl)ethylenediamine
CID 99481
1-Benzyl-N-(2-nitrophenyl)piperidin-4-amine
CID 81675
5-(4-Methylpiperazin-1-yl)-2-nitroaniline
CID 2760034
2,4-Dinitro-4'-methyldiphenylamine
CID 256356
US9205085, Msx-203
CID 8241714
1-(4-Nitro-3-piperidin-1-ylphenyl)piperazine
CID 2867076
N-ethyl-5-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 2974347
N-Picryl-p-toluidine
CID 291921
2-Nitro-5-(1-piperazinyl)aniline
CID 602112
N-(2-nitro-5-piperazin-1-ylphenyl)-N-(2-phenylethyl)amine
CID 616691
N-benzyl-2-nitro-5-piperazin-1-ylaniline
CID 2771410
N-[5-(4-Morpholinyl)-2-nitrophenyl]-alpha-phenylbenzenemethanamine
CID 2870770

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-(1-phenylethyl)-5-piperazin-1-ylaniline?
The IUPAC name of 2-nitro-N-(1-phenylethyl)-5-piperazin-1-ylaniline (CID 2771402) is 2-nitro-N-(1-phenylethyl)-5-piperazin-1-ylaniline.
What is the SMILES notation for 2-nitro-N-(1-phenylethyl)-5-piperazin-1-ylaniline?
The canonical SMILES for 2-nitro-N-(1-phenylethyl)-5-piperazin-1-ylaniline is CC(Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2-nitro-N-(1-phenylethyl)-5-piperazin-1-ylaniline?
The InChIKey is JQUVGLLRFOSZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-14(15-5-3-2-4-6-15)20-17-13-16(7-8-18(17)22(23)24)21-11-9-19-10-12-21/h2-8,13-14,19-20H,9-12H2,1H3.
What are the key properties of 2-nitro-N-(1-phenylethyl)-5-piperazin-1-ylaniline?
2-nitro-N-(1-phenylethyl)-5-piperazin-1-ylaniline has a molecular weight of 326.40 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(1-phenylethyl)-5-piperazin-1-ylaniline is sourced from PubChem (CID 2771402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).