N-[2-(2-methoxyphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline

C20H26N4O4 — CID 11632439

IUPACN-[2-(2-methoxyphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline
SMILESCOc1ccccc1OCCNc1cc(N2CCN(C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H26N4O4/c1-22-10-12-23(13-11-22)16-7-8-18(24(25)26)17(15-16)21-9-14-28-20-6-4-3-5-19(20)27-2/h3-8,15,21H,9-14H2,1-2H3
InChIKeyQTIJSNPVKDJKPJ-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.85
Rot. Bonds8

About N-[2-(2-methoxyphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline

N-[2-(2-methoxyphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline (PubChem CID 11632439) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is N-[2-(2-methoxyphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline.

Molecular Properties

Compound NameN-[2-(2-methoxyphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline
PubChem CID11632439
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC NameN-[2-(2-methoxyphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline
SMILESCOc1ccccc1OCCNc1cc(N2CCN(C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H26N4O4/c1-22-10-12-23(13-11-22)16-7-8-18(24(25)26)17(15-16)21-9-14-28-20-6-4-3-5-19(20)27-2/h3-8,15,21H,9-14H2,1-2H3
InChIKeyQTIJSNPVKDJKPJ-UHFFFAOYSA-N
XLogP2.85
TPSA80.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Benzenamine, 2-nitro-N-(2-phenoxyethyl)-5-(1-piperazinyl)-
CID 627240
N-[2-(4-chlorophenoxy)ethyl]-2-nitro-5-piperazin-1-ylaniline
CID 2894562
2-Nitro-N-(2-phenoxyethyl)benzenamine
CID 2920970
N-[2-(2-methylphenoxy)ethyl]-2-nitro-5-piperazin-1-ylaniline
CID 3142696
N-[2-(4-chlorophenoxy)ethyl]-5-(3,5-dimethylpiperazin-1-yl)-2-nitroaniline
CID 2848518
N-(2-(4-tert-butylphenoxy)ethyl)-5-(4-methylpiperazin-1-yl)-2-nitrobenzenamine
CID 2854567
N-[2-(4-methoxyphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 2855326
N-[2-(3-methylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 2855357
1-(4-Nitro-3-{[2-(2-methylphenoxy)ethyl]amino}phenyl)-4-methylpiperazine
CID 3643745
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 2889872
2-[4-[3-[2-(3,4-Dimethoxyphenyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol
CID 3140392
N-[2-(3-methylphenoxy)ethyl]-5-(4-morpholinyl)-2-nitroaniline
CID 2854661

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline?
The IUPAC name of N-[2-(2-methoxyphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline (CID 11632439) is N-[2-(2-methoxyphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline.
What is the SMILES notation for N-[2-(2-methoxyphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline?
The canonical SMILES for N-[2-(2-methoxyphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline is COc1ccccc1OCCNc1cc(N2CCN(C)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(2-methoxyphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline?
The InChIKey is QTIJSNPVKDJKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-22-10-12-23(13-11-22)16-7-8-18(24(25)26)17(15-16)21-9-14-28-20-6-4-3-5-19(20)27-2/h3-8,15,21H,9-14H2,1-2H3.
What are the key properties of N-[2-(2-methoxyphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline?
N-[2-(2-methoxyphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline has a molecular weight of 386.45 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline is sourced from PubChem (CID 11632439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).