4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-3-nitrobenzonitrile

C19H19ClN4O3 — CID 16558707

IUPAC4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-3-nitrobenzonitrile
SMILESN#Cc1ccc(N2CCN(CCOc3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19ClN4O3/c20-16-2-4-17(5-3-16)27-12-11-22-7-9-23(10-8-22)18-6-1-15(14-21)13-19(18)24(25)26/h1-6,13H,7-12H2
InChIKeyMBJOBVWEHMIVIG-UHFFFAOYSA-N
MW386.84 g/mol
LogP3.32
Rot. Bonds6

About 4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-3-nitrobenzonitrile

4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-3-nitrobenzonitrile (PubChem CID 16558707) has the molecular formula C19H19ClN4O3 and a molecular weight of 386.84 g/mol. Its IUPAC name is 4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-3-nitrobenzonitrile
PubChem CID16558707
Molecular FormulaC19H19ClN4O3
Molecular Weight386.84 g/mol
Exact Mass386.11
IUPAC Name4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-3-nitrobenzonitrile
SMILESN#Cc1ccc(N2CCN(CCOc3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19ClN4O3/c20-16-2-4-17(5-3-16)27-12-11-22-7-9-23(10-8-22)18-6-1-15(14-21)13-19(18)24(25)26/h1-6,13H,7-12H2
InChIKeyMBJOBVWEHMIVIG-UHFFFAOYSA-N
XLogP3.32
TPSA82.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

4-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethoxy]benzonitrile
CID 27206774
4-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethoxy]-N,N-dimethylbenzenesulfonamide
CID 38518687
1-(4-chloro-2-nitrophenyl)-4-[2-(3-fluorophenoxy)ethyl]piperazine
CID 36952602
4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-nitrobenzonitrile
CID 39772326
1-(4-fluoro-2-nitrophenyl)-4-(2-phenoxyethyl)piperazine
CID 18190430
4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-nitrobenzonitrile
CID 29107232
6-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 18133063
4-(2-morpholin-4-ylethoxy)-3-nitrobenzonitrile
CID 59313895
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]-2-nitroaniline
CID 11268901
4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitrobenzonitrile
CID 27817412
4-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-nitrobenzonitrile
CID 29107230

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-3-nitrobenzonitrile?
The IUPAC name of 4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-3-nitrobenzonitrile (CID 16558707) is 4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-3-nitrobenzonitrile?
The canonical SMILES for 4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-3-nitrobenzonitrile is N#Cc1ccc(N2CCN(CCOc3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-3-nitrobenzonitrile?
The InChIKey is MBJOBVWEHMIVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3/c20-16-2-4-17(5-3-16)27-12-11-22-7-9-23(10-8-22)18-6-1-15(14-21)13-19(18)24(25)26/h1-6,13H,7-12H2.
What are the key properties of 4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-3-nitrobenzonitrile?
4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-3-nitrobenzonitrile has a molecular weight of 386.84 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-3-nitrobenzonitrile is sourced from PubChem (CID 16558707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).