N-[2-(4-chlorophenoxy)ethyl]-5-(3,5-dimethylpiperazin-1-yl)-2-nitroaniline

C20H25ClN4O3 — CID 2848518

IUPACN-[2-(4-chlorophenoxy)ethyl]-5-(3,5-dimethylpiperazin-1-yl)-2-nitroaniline
SMILESCC1CN(c2ccc([N+](=O)[O-])c(NCCOc3ccc(Cl)cc3)c2)CC(C)N1
InChIInChI=1S/C20H25ClN4O3/c1-14-12-24(13-15(2)23-14)17-5-8-20(25(26)27)19(11-17)22-9-10-28-18-6-3-16(21)4-7-18/h3-8,11,14-15,22-23H,9-10,12-13H2,1-2H3
InChIKeyJPFRBOZKXOCNQU-UHFFFAOYSA-N
MW404.90 g/mol
LogP3.93
Rot. Bonds7

About N-[2-(4-chlorophenoxy)ethyl]-5-(3,5-dimethylpiperazin-1-yl)-2-nitroaniline

N-[2-(4-chlorophenoxy)ethyl]-5-(3,5-dimethylpiperazin-1-yl)-2-nitroaniline (PubChem CID 2848518) has the molecular formula C20H25ClN4O3 and a molecular weight of 404.90 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)ethyl]-5-(3,5-dimethylpiperazin-1-yl)-2-nitroaniline.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)ethyl]-5-(3,5-dimethylpiperazin-1-yl)-2-nitroaniline
PubChem CID2848518
Molecular FormulaC20H25ClN4O3
Molecular Weight404.90 g/mol
Exact Mass404.16
IUPAC NameN-[2-(4-chlorophenoxy)ethyl]-5-(3,5-dimethylpiperazin-1-yl)-2-nitroaniline
SMILESCC1CN(c2ccc([N+](=O)[O-])c(NCCOc3ccc(Cl)cc3)c2)CC(C)N1
InChIInChI=1S/C20H25ClN4O3/c1-14-12-24(13-15(2)23-14)17-5-8-20(25(26)27)19(11-17)22-9-10-28-18-6-3-16(21)4-7-18/h3-8,11,14-15,22-23H,9-10,12-13H2,1-2H3
InChIKeyJPFRBOZKXOCNQU-UHFFFAOYSA-N
XLogP3.93
TPSA79.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(3S,5S)-3,5-dimethylpiperazin-4-ium-1-yl]-2-nitro-N-(2-phenoxyethyl)aniline
CID 7103878
5-chloro-N-[2-(4-fluorophenoxy)ethyl]-2-nitroaniline
CID 2855013
2-[5-[(3R)-3-methylpiperazin-1-yl]-2-nitroanilino]ethanol
CID 7084077
N-[2-(4-chlorophenoxy)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 40677192
N-[2-(3-methoxyphenoxy)ethyl]-5-morpholin-4-yl-2-nitroaniline
CID 3108299
N-[2-(4-aminophenoxy)ethyl]-4-chloro-2-nitroaniline
CID 63237720
N-[(4-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline
CID 2870667
5-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(2-phenoxyethyl)aniline
CID 3691797
1-(4-chlorophenyl)-3,5-dimethylpiperazine
CID 22633049
1-[3-(4-chlorophenoxy)propyl]-3,5-dimethylpiperazine
CID 63872390
N-[(4-chlorophenyl)methyl]-5-morpholin-4-yl-2-nitroaniline
CID 2870795
5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline
CID 70521490

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-5-(3,5-dimethylpiperazin-1-yl)-2-nitroaniline?
The IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-5-(3,5-dimethylpiperazin-1-yl)-2-nitroaniline (CID 2848518) is N-[2-(4-chlorophenoxy)ethyl]-5-(3,5-dimethylpiperazin-1-yl)-2-nitroaniline.
What is the SMILES notation for N-[2-(4-chlorophenoxy)ethyl]-5-(3,5-dimethylpiperazin-1-yl)-2-nitroaniline?
The canonical SMILES for N-[2-(4-chlorophenoxy)ethyl]-5-(3,5-dimethylpiperazin-1-yl)-2-nitroaniline is CC1CN(c2ccc([N+](=O)[O-])c(NCCOc3ccc(Cl)cc3)c2)CC(C)N1.
What is the InChIKey of N-[2-(4-chlorophenoxy)ethyl]-5-(3,5-dimethylpiperazin-1-yl)-2-nitroaniline?
The InChIKey is JPFRBOZKXOCNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O3/c1-14-12-24(13-15(2)23-14)17-5-8-20(25(26)27)19(11-17)22-9-10-28-18-6-3-16(21)4-7-18/h3-8,11,14-15,22-23H,9-10,12-13H2,1-2H3.
What are the key properties of N-[2-(4-chlorophenoxy)ethyl]-5-(3,5-dimethylpiperazin-1-yl)-2-nitroaniline?
N-[2-(4-chlorophenoxy)ethyl]-5-(3,5-dimethylpiperazin-1-yl)-2-nitroaniline has a molecular weight of 404.90 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)ethyl]-5-(3,5-dimethylpiperazin-1-yl)-2-nitroaniline is sourced from PubChem (CID 2848518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).