4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]-2-nitroaniline

C18H21ClN4O3 — CID 11268901

IUPAC4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]-2-nitroaniline
SMILESNc1ccc(OCCN2CCN(c3ccccc3Cl)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21ClN4O3/c19-15-3-1-2-4-17(15)22-9-7-21(8-10-22)11-12-26-14-5-6-16(20)18(13-14)23(24)25/h1-6,13H,7-12,20H2
InChIKeyQOYCIWLCOXPXEP-UHFFFAOYSA-N
MW376.84 g/mol
LogP3.03
Rot. Bonds6

About 4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]-2-nitroaniline

4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]-2-nitroaniline (PubChem CID 11268901) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is 4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]-2-nitroaniline.

Molecular Properties

Compound Name4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]-2-nitroaniline
PubChem CID11268901
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Name4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]-2-nitroaniline
SMILESNc1ccc(OCCN2CCN(c3ccccc3Cl)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21ClN4O3/c19-15-3-1-2-4-17(15)22-9-7-21(8-10-22)11-12-26-14-5-6-16(20)18(13-14)23(24)25/h1-6,13H,7-12,20H2
InChIKeyQOYCIWLCOXPXEP-UHFFFAOYSA-N
XLogP3.03
TPSA84.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-2-nitroaniline
CID 11440188
4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]benzene-1,2-diamine
CID 11473477
4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]aniline;dihydrochloride
CID 10222918
4-(3-morpholin-4-ylpropoxy)-2-nitroaniline
CID 142691529
ethyl 2-[4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-nitrophenoxy]acetate
CID 66616284
4-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethoxy]benzonitrile
CID 27206774
1-(4-chloro-2-nitrophenyl)-4-[2-(3-fluorophenoxy)ethyl]piperazine
CID 36952602
1-(4-fluoro-2-nitrophenyl)-4-(2-phenoxyethyl)piperazine
CID 18190430
2-chloro-4-(2-pyrrolidin-1-ylethoxy)aniline
CID 107910973
4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-3-nitrobenzonitrile
CID 16558707
4-[4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]phenyl]sulfonylmorpholine
CID 55471571
4-[2-(4-phenylpiperazin-1-yl)ethoxy]benzene-1,2-diamine
CID 11404189

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]-2-nitroaniline?
The IUPAC name of 4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]-2-nitroaniline (CID 11268901) is 4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]-2-nitroaniline.
What is the SMILES notation for 4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]-2-nitroaniline?
The canonical SMILES for 4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]-2-nitroaniline is Nc1ccc(OCCN2CCN(c3ccccc3Cl)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]-2-nitroaniline?
The InChIKey is QOYCIWLCOXPXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3/c19-15-3-1-2-4-17(15)22-9-7-21(8-10-22)11-12-26-14-5-6-16(20)18(13-14)23(24)25/h1-6,13H,7-12,20H2.
What are the key properties of 4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]-2-nitroaniline?
4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]-2-nitroaniline has a molecular weight of 376.84 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]-2-nitroaniline is sourced from PubChem (CID 11268901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).