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

C21H28N4O3 — CID 4270536

IUPAC5-(3,5-dimethylpiperazin-1-yl)-N-[2-(2-methylphenoxy)ethyl]-2-nitroaniline
SMILESCc1ccccc1OCCNc1cc(N2CC(C)NC(C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H28N4O3/c1-15-6-4-5-7-21(15)28-11-10-22-19-12-18(8-9-20(19)25(26)27)24-13-16(2)23-17(3)14-24/h4-9,12,16-17,22-23H,10-11,13-14H2,1-3H3
InChIKeyYWLNLOBROCLLKK-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.58
Rot. Bonds7

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

5-(3,5-dimethylpiperazin-1-yl)-N-[2-(2-methylphenoxy)ethyl]-2-nitroaniline (PubChem CID 4270536) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 5-(3,5-dimethylpiperazin-1-yl)-N-[2-(2-methylphenoxy)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name5-(3,5-dimethylpiperazin-1-yl)-N-[2-(2-methylphenoxy)ethyl]-2-nitroaniline
PubChem CID4270536
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name5-(3,5-dimethylpiperazin-1-yl)-N-[2-(2-methylphenoxy)ethyl]-2-nitroaniline
SMILESCc1ccccc1OCCNc1cc(N2CC(C)NC(C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H28N4O3/c1-15-6-4-5-7-21(15)28-11-10-22-19-12-18(8-9-20(19)25(26)27)24-13-16(2)23-17(3)14-24/h4-9,12,16-17,22-23H,10-11,13-14H2,1-3H3
InChIKeyYWLNLOBROCLLKK-UHFFFAOYSA-N
XLogP3.58
TPSA79.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.58
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

Benzenamine, 2-nitro-N-(2-phenoxyethyl)-5-(1-piperazinyl)-
CID 627240
N-[2-(4-chlorophenoxy)ethyl]-2-nitro-5-piperazin-1-ylaniline
CID 2894562
N-[2-(2-methylphenoxy)ethyl]-2-nitro-5-piperazin-1-ylaniline
CID 3142696
N-(2-(2-methoxyphenoxy)ethyl)-5-(4-methylpiperazin-1-yl)-2-nitrobenzenamine
CID 11632439
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 5-(3,5-dimethylpiperazin-1-yl)-N-[2-(2-methylphenoxy)ethyl]-2-nitroaniline?
The IUPAC name of 5-(3,5-dimethylpiperazin-1-yl)-N-[2-(2-methylphenoxy)ethyl]-2-nitroaniline (CID 4270536) is 5-(3,5-dimethylpiperazin-1-yl)-N-[2-(2-methylphenoxy)ethyl]-2-nitroaniline.
What is the SMILES notation for 5-(3,5-dimethylpiperazin-1-yl)-N-[2-(2-methylphenoxy)ethyl]-2-nitroaniline?
The canonical SMILES for 5-(3,5-dimethylpiperazin-1-yl)-N-[2-(2-methylphenoxy)ethyl]-2-nitroaniline is Cc1ccccc1OCCNc1cc(N2CC(C)NC(C)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(3,5-dimethylpiperazin-1-yl)-N-[2-(2-methylphenoxy)ethyl]-2-nitroaniline?
The InChIKey is YWLNLOBROCLLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-15-6-4-5-7-21(15)28-11-10-22-19-12-18(8-9-20(19)25(26)27)24-13-16(2)23-17(3)14-24/h4-9,12,16-17,22-23H,10-11,13-14H2,1-3H3.
What are the key properties of 5-(3,5-dimethylpiperazin-1-yl)-N-[2-(2-methylphenoxy)ethyl]-2-nitroaniline?
5-(3,5-dimethylpiperazin-1-yl)-N-[2-(2-methylphenoxy)ethyl]-2-nitroaniline has a molecular weight of 384.48 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylpiperazin-1-yl)-N-[2-(2-methylphenoxy)ethyl]-2-nitroaniline is sourced from PubChem (CID 4270536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).