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

C21H29ClN4O4 — CID 2866345

IUPAC2-[4-[3-[2-(3-methylphenoxy)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol;hydrochloride
SMILESCc1cccc(OCCNc2cc(N3CCN(CCO)CC3)ccc2[N+](=O)[O-])c1.Cl
InChIInChI=1S/C21H28N4O4.ClH/c1-17-3-2-4-19(15-17)29-14-7-22-20-16-18(5-6-21(20)25(27)28)24-10-8-23(9-11-24)12-13-26;/h2-6,15-16,22,26H,7-14H2,1H3;1H
InChIKeyHRZGGSPKQMDJSJ-UHFFFAOYSA-N
MW436.94 g/mol
LogP2.93
Rot. Bonds9

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

2-[4-[3-[2-(3-methylphenoxy)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol;hydrochloride (PubChem CID 2866345) has the molecular formula C21H29ClN4O4 and a molecular weight of 436.94 g/mol. Its IUPAC name is 2-[4-[3-[2-(3-methylphenoxy)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[4-[3-[2-(3-methylphenoxy)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol;hydrochloride
PubChem CID2866345
Molecular FormulaC21H29ClN4O4
Molecular Weight436.94 g/mol
Exact Mass436.19
IUPAC Name2-[4-[3-[2-(3-methylphenoxy)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol;hydrochloride
SMILESCc1cccc(OCCNc2cc(N3CCN(CCO)CC3)ccc2[N+](=O)[O-])c1.Cl
InChIInChI=1S/C21H28N4O4.ClH/c1-17-3-2-4-19(15-17)29-14-7-22-20-16-18(5-6-21(20)25(27)28)24-10-8-23(9-11-24)12-13-26;/h2-6,15-16,22,26H,7-14H2,1H3;1H
InChIKeyHRZGGSPKQMDJSJ-UHFFFAOYSA-N
XLogP2.93
TPSA91.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 52.93
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-(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 2-[4-[3-[2-(3-methylphenoxy)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol;hydrochloride?
The IUPAC name of 2-[4-[3-[2-(3-methylphenoxy)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol;hydrochloride (CID 2866345) is 2-[4-[3-[2-(3-methylphenoxy)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol;hydrochloride.
What is the SMILES notation for 2-[4-[3-[2-(3-methylphenoxy)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol;hydrochloride?
The canonical SMILES for 2-[4-[3-[2-(3-methylphenoxy)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol;hydrochloride is Cc1cccc(OCCNc2cc(N3CCN(CCO)CC3)ccc2[N+](=O)[O-])c1.Cl.
What is the InChIKey of 2-[4-[3-[2-(3-methylphenoxy)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol;hydrochloride?
The InChIKey is HRZGGSPKQMDJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4.ClH/c1-17-3-2-4-19(15-17)29-14-7-22-20-16-18(5-6-21(20)25(27)28)24-10-8-23(9-11-24)12-13-26;/h2-6,15-16,22,26H,7-14H2,1H3;1H.
What are the key properties of 2-[4-[3-[2-(3-methylphenoxy)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol;hydrochloride?
2-[4-[3-[2-(3-methylphenoxy)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol;hydrochloride has a molecular weight of 436.94 g/mol, XLogP of 2.93, 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-(3-methylphenoxy)ethylamino]-4-nitrophenyl]piperazin-1-yl]ethanol;hydrochloride is sourced from PubChem (CID 2866345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).