2-(4-methylphenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone

C23H28N4O5 — CID 2976358

IUPAC2-(4-methylphenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1
InChIInChI=1S/C23H28N4O5/c1-18-2-5-20(6-3-18)32-17-23(28)26-10-8-24(9-11-26)19-4-7-21(27(29)30)22(16-19)25-12-14-31-15-13-25/h2-7,16H,8-15,17H2,1H3
InChIKeyBUBWVTYXAGGIRL-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.47
Rot. Bonds6

About 2-(4-methylphenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone

2-(4-methylphenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 2976358) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylphenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID2976358
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name2-(4-methylphenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1
InChIInChI=1S/C23H28N4O5/c1-18-2-5-20(6-3-18)32-17-23(28)26-10-8-24(9-11-26)19-4-7-21(27(29)30)22(16-19)25-12-14-31-15-13-25/h2-7,16H,8-15,17H2,1H3
InChIKeyBUBWVTYXAGGIRL-UHFFFAOYSA-N
XLogP2.47
TPSA88.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-methylphenoxy)ethyl]-2-nitro-5-piperazin-1-ylaniline
CID 3142696
N-(2-(4-tert-butylphenoxy)ethyl)-5-(4-methylpiperazin-1-yl)-2-nitrobenzenamine
CID 2854567
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-methylphenoxy)ethyl]-5-(4-morpholinyl)-2-nitroaniline
CID 2854661
2-{4-[4-Nitro-3-(2-m-tolyloxy-ethylamino)-phenyl]-piperazin-1-yl}-ethanol
CID 2866345
1-[(4-Bromophenoxy)acetyl]-4-[4-nitro-3-(1-piperidinyl)phenyl]piperazine
CID 2969612
4-(5-{4-[(4-Chlorophenoxy)acetyl]-1-piperazinyl}-2-nitrophenyl)morpholine
CID 2969683
4-(5-{4-[(2-Chlorophenoxy)acetyl]-1-piperazinyl}-2-nitrophenyl)morpholine
CID 2972979
1-[(4-Chlorophenoxy)acetyl]-4-[4-nitro-3-(1-piperidinyl)phenyl]piperazine
CID 2977373
2-{4-[4-Nitro-3-(2-o-tolyloxy-ethylamino)-phenyl]-piperazin-1-yl}-ethanol
CID 3107077
5-(3,5-dimethylpiperazin-1-yl)-N-[2-(2-methylphenoxy)ethyl]-2-nitroaniline
CID 4270536

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-methylphenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone (CID 2976358) is 2-(4-methylphenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methylphenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-methylphenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone is Cc1ccc(OCC(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1.
What is the InChIKey of 2-(4-methylphenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is BUBWVTYXAGGIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-18-2-5-20(6-3-18)32-17-23(28)26-10-8-24(9-11-26)19-4-7-21(27(29)30)22(16-19)25-12-14-31-15-13-25/h2-7,16H,8-15,17H2,1H3.
What are the key properties of 2-(4-methylphenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone?
2-(4-methylphenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 440.50 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2976358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).