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

C18H22N4O2 — CID 616691

IUPAC2-nitro-N-(2-phenylethyl)-5-piperazin-1-ylaniline
SMILESO=[N+]([O-])c1ccc(N2CCNCC2)cc1NCCc1ccccc1
InChIInChI=1S/C18H22N4O2/c23-22(24)18-7-6-16(21-12-10-19-11-13-21)14-17(18)20-9-8-15-4-2-1-3-5-15/h1-7,14,19-20H,8-13H2
InChIKeyLIMYVGPNCAUDCT-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.66
Rot. Bonds6

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

2-nitro-N-(2-phenylethyl)-5-piperazin-1-ylaniline (PubChem CID 616691) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-nitro-N-(2-phenylethyl)-5-piperazin-1-ylaniline.

Molecular Properties

Compound Name2-nitro-N-(2-phenylethyl)-5-piperazin-1-ylaniline
PubChem CID616691
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name2-nitro-N-(2-phenylethyl)-5-piperazin-1-ylaniline
SMILESO=[N+]([O-])c1ccc(N2CCNCC2)cc1NCCc1ccccc1
InChIInChI=1S/C18H22N4O2/c23-22(24)18-7-6-16(21-12-10-19-11-13-21)14-17(18)20-9-8-15-4-2-1-3-5-15/h1-7,14,19-20H,8-13H2
InChIKeyLIMYVGPNCAUDCT-UHFFFAOYSA-N
XLogP2.66
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.66
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-(2-phenylethyl)-5-piperazin-1-ylaniline?
The IUPAC name of 2-nitro-N-(2-phenylethyl)-5-piperazin-1-ylaniline (CID 616691) is 2-nitro-N-(2-phenylethyl)-5-piperazin-1-ylaniline.
What is the SMILES notation for 2-nitro-N-(2-phenylethyl)-5-piperazin-1-ylaniline?
The canonical SMILES for 2-nitro-N-(2-phenylethyl)-5-piperazin-1-ylaniline is O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCCc1ccccc1.
What is the InChIKey of 2-nitro-N-(2-phenylethyl)-5-piperazin-1-ylaniline?
The InChIKey is LIMYVGPNCAUDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c23-22(24)18-7-6-16(21-12-10-19-11-13-21)14-17(18)20-9-8-15-4-2-1-3-5-15/h1-7,14,19-20H,8-13H2.
What are the key properties of 2-nitro-N-(2-phenylethyl)-5-piperazin-1-ylaniline?
2-nitro-N-(2-phenylethyl)-5-piperazin-1-ylaniline has a molecular weight of 326.40 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(2-phenylethyl)-5-piperazin-1-ylaniline is sourced from PubChem (CID 616691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).