2-[4-[3-[2-(2-methylphenoxy)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol

C21H28N4O4 — CID 3107077

IUPAC2-[4-[3-[2-(2-methylphenoxy)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol
SMILESCc1ccccc1OCCNc1cc(N2CCN(CCO)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H28N4O4/c1-17-4-2-3-5-21(17)29-15-8-22-19-16-18(6-7-20(19)25(27)28)24-11-9-23(10-12-24)13-14-26/h2-7,16,22,26H,8-15H2,1H3
InChIKeyHLGGOSPQKXWACV-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.51
Rot. Bonds9

About 2-[4-[3-[2-(2-methylphenoxy)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol

2-[4-[3-[2-(2-methylphenoxy)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol (PubChem CID 3107077) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[4-[3-[2-(2-methylphenoxy)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[3-[2-(2-methylphenoxy)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol
PubChem CID3107077
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name2-[4-[3-[2-(2-methylphenoxy)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol
SMILESCc1ccccc1OCCNc1cc(N2CCN(CCO)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H28N4O4/c1-17-4-2-3-5-21(17)29-15-8-22-19-16-18(6-7-20(19)25(27)28)24-11-9-23(10-12-24)13-14-26/h2-7,16,22,26H,8-15H2,1H3
InChIKeyHLGGOSPQKXWACV-UHFFFAOYSA-N
XLogP2.51
TPSA91.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.51
H-Bond Donors ≤ 52
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-(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
N-[2-(3-methoxyphenoxy)ethyl]-2-nitro-5-(piperidin-1-yl)aniline
CID 2854974

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-(2-methylphenoxy)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[3-[2-(2-methylphenoxy)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol (CID 3107077) is 2-[4-[3-[2-(2-methylphenoxy)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[3-[2-(2-methylphenoxy)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[3-[2-(2-methylphenoxy)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol is Cc1ccccc1OCCNc1cc(N2CCN(CCO)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[4-[3-[2-(2-methylphenoxy)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol?
The InChIKey is HLGGOSPQKXWACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-17-4-2-3-5-21(17)29-15-8-22-19-16-18(6-7-20(19)25(27)28)24-11-9-23(10-12-24)13-14-26/h2-7,16,22,26H,8-15H2,1H3.
What are the key properties of 2-[4-[3-[2-(2-methylphenoxy)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol?
2-[4-[3-[2-(2-methylphenoxy)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol has a molecular weight of 400.48 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-(2-methylphenoxy)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 3107077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).