5-(4-methylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline

C19H24N4O2 — CID 2906325

IUPAC5-(4-methylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline
SMILESCC(Nc1cc(N2CCN(C)CC2)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C19H24N4O2/c1-15(16-6-4-3-5-7-16)20-18-14-17(8-9-19(18)23(24)25)22-12-10-21(2)11-13-22/h3-9,14-15,20H,10-13H2,1-2H3
InChIKeyRLTJMSYXAHMHKI-UHFFFAOYSA-N
MW340.43 g/mol
LogP3.52
Rot. Bonds5

About 5-(4-methylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline

5-(4-methylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline (PubChem CID 2906325) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 5-(4-methylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline.

Molecular Properties

Compound Name5-(4-methylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline
PubChem CID2906325
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name5-(4-methylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline
SMILESCC(Nc1cc(N2CCN(C)CC2)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C19H24N4O2/c1-15(16-6-4-3-5-7-16)20-18-14-17(8-9-19(18)23(24)25)22-12-10-21(2)11-13-22/h3-9,14-15,20H,10-13H2,1-2H3
InChIKeyRLTJMSYXAHMHKI-UHFFFAOYSA-N
XLogP3.52
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
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 5-(4-methylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline?
The IUPAC name of 5-(4-methylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline (CID 2906325) is 5-(4-methylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline.
What is the SMILES notation for 5-(4-methylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline?
The canonical SMILES for 5-(4-methylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline is CC(Nc1cc(N2CCN(C)CC2)ccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 5-(4-methylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline?
The InChIKey is RLTJMSYXAHMHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-15(16-6-4-3-5-7-16)20-18-14-17(8-9-19(18)23(24)25)22-12-10-21(2)11-13-22/h3-9,14-15,20H,10-13H2,1-2H3.
What are the key properties of 5-(4-methylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline?
5-(4-methylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline has a molecular weight of 340.43 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline is sourced from PubChem (CID 2906325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).