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

C20H26N4O3 — CID 3643745

IUPACN-[2-(2-methylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline
SMILESCc1ccccc1OCCNc1cc(N2CCN(C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H26N4O3/c1-16-5-3-4-6-20(16)27-14-9-21-18-15-17(7-8-19(18)24(25)26)23-12-10-22(2)11-13-23/h3-8,15,21H,9-14H2,1-2H3
InChIKeySVNBKPWXQHGFMZ-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.15
Rot. Bonds7

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

N-[2-(2-methylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline (PubChem CID 3643745) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is N-[2-(2-methylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline.

Molecular Properties

Compound NameN-[2-(2-methylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline
PubChem CID3643745
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC NameN-[2-(2-methylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline
SMILESCc1ccccc1OCCNc1cc(N2CCN(C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H26N4O3/c1-16-5-3-4-6-20(16)27-14-9-21-18-15-17(7-8-19(18)24(25)26)23-12-10-22(2)11-13-23/h3-8,15,21H,9-14H2,1-2H3
InChIKeySVNBKPWXQHGFMZ-UHFFFAOYSA-N
XLogP3.15
TPSA70.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.15
H-Bond Donors ≤ 51
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
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
N-[2-(3-methoxyphenoxy)ethyl]-2-nitro-5-(piperidin-1-yl)aniline
CID 2854974

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline?
The IUPAC name of N-[2-(2-methylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline (CID 3643745) is N-[2-(2-methylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline.
What is the SMILES notation for N-[2-(2-methylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline?
The canonical SMILES for N-[2-(2-methylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline is Cc1ccccc1OCCNc1cc(N2CCN(C)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(2-methylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline?
The InChIKey is SVNBKPWXQHGFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-16-5-3-4-6-20(16)27-14-9-21-18-15-17(7-8-19(18)24(25)26)23-12-10-22(2)11-13-23/h3-8,15,21H,9-14H2,1-2H3.
What are the key properties of N-[2-(2-methylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline?
N-[2-(2-methylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline has a molecular weight of 370.45 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline is sourced from PubChem (CID 3643745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).