4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-nitrobenzaldehyde

C14H20N4O3 — CID 115279399

IUPAC4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-nitrobenzaldehyde
SMILESCN1CCN(CCNc2ccc(C=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H20N4O3/c1-16-6-8-17(9-7-16)5-4-15-13-3-2-12(11-19)10-14(13)18(20)21/h2-3,10-11,15H,4-9H2,1H3
InChIKeyWSBZTJNTVXEZNX-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.07
Rot. Bonds6

About 4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-nitrobenzaldehyde

4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-nitrobenzaldehyde (PubChem CID 115279399) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-nitrobenzaldehyde
PubChem CID115279399
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-nitrobenzaldehyde
SMILESCN1CCN(CCNc2ccc(C=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H20N4O3/c1-16-6-8-17(9-7-16)5-4-15-13-3-2-12(11-19)10-14(13)18(20)21/h2-3,10-11,15H,4-9H2,1H3
InChIKeyWSBZTJNTVXEZNX-UHFFFAOYSA-N
XLogP1.07
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroaniline
CID 62376423
4-(2-methylsulfanylethylamino)-3-nitrobenzaldehyde
CID 78906942
N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-methyl-2-nitroaniline
CID 133389194
3-nitro-4-(octylamino)benzaldehyde
CID 83108802
3-nitro-4-[(1-propylpiperidin-4-yl)amino]benzaldehyde
CID 78911630
4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzaldehyde
CID 83105463
4-(3-cyclopentylpropylamino)-3-nitrobenzaldehyde
CID 106012984
4-[(1-methylpyrazol-4-yl)methylamino]-3-nitrobenzaldehyde
CID 83104968
2,4-dinitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]aniline
CID 38794679
4-[(1-ethylpyrrolidin-3-yl)methylamino]-3-nitrobenzaldehyde
CID 83103928
3-nitro-4-(4-propan-2-yloxybutylamino)benzaldehyde
CID 106012522
4-[2-(4-acetylpiperazin-1-yl)ethylamino]-3-nitrobenzamide
CID 60502670

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-nitrobenzaldehyde?
The IUPAC name of 4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-nitrobenzaldehyde (CID 115279399) is 4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-nitrobenzaldehyde is CN1CCN(CCNc2ccc(C=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-nitrobenzaldehyde?
The InChIKey is WSBZTJNTVXEZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-16-6-8-17(9-7-16)5-4-15-13-3-2-12(11-19)10-14(13)18(20)21/h2-3,10-11,15H,4-9H2,1H3.
What are the key properties of 4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-nitrobenzaldehyde?
4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-nitrobenzaldehyde has a molecular weight of 292.34 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-nitrobenzaldehyde is sourced from PubChem (CID 115279399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).