4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]morpholine-3,5-dione

C21H22N4O6 — CID 12004653

IUPAC4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]morpholine-3,5-dione
SMILESCOc1ccc(N2CCN(c3ccc(N4C(=O)COCC4=O)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C21H22N4O6/c1-30-17-5-2-15(3-6-17)22-8-10-23(11-9-22)18-7-4-16(12-19(18)25(28)29)24-20(26)13-31-14-21(24)27/h2-7,12H,8-11,13-14H2,1H3
InChIKeyQGFLVLMEFXKKRJ-UHFFFAOYSA-N
MW426.43 g/mol
LogP1.82
Rot. Bonds5

About 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]morpholine-3,5-dione

4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]morpholine-3,5-dione (PubChem CID 12004653) has the molecular formula C21H22N4O6 and a molecular weight of 426.43 g/mol. Its IUPAC name is 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]morpholine-3,5-dione.

Molecular Properties

Compound Name4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]morpholine-3,5-dione
PubChem CID12004653
Molecular FormulaC21H22N4O6
Molecular Weight426.43 g/mol
Exact Mass426.15
IUPAC Name4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]morpholine-3,5-dione
SMILESCOc1ccc(N2CCN(c3ccc(N4C(=O)COCC4=O)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C21H22N4O6/c1-30-17-5-2-15(3-6-17)22-8-10-23(11-9-22)18-7-4-16(12-19(18)25(28)29)24-20(26)13-31-14-21(24)27/h2-7,12H,8-11,13-14H2,1H3
InChIKeyQGFLVLMEFXKKRJ-UHFFFAOYSA-N
XLogP1.82
TPSA105.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Benzenamine, 2-nitro-N-(2-phenoxyethyl)-5-(1-piperazinyl)-
CID 627240
N-(2-methoxy-5-nitrophenyl)-3-(4-phenylpiperazin-1-yl)propanamide
CID 1340159
N-(2-methoxy-5-nitrophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 2901726
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-nitrophenoxy)acetamide
CID 2946222
N-[2-(4-methoxyphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 2855326
1-{4-[4-(2-Methoxyphenyl)piperazin-1-yl]-3-nitrophenyl}pyrrolidine-2,5-dione
CID 15995982
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
2-(4-Methylphenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2976358
1-[(4-Chlorophenoxy)acetyl]-4-[4-nitro-3-(1-piperidinyl)phenyl]piperazine
CID 2977373
N-(2,4-dimorpholin-4-ylphenyl)-2-(4-fluorophenoxy)propanamide
CID 24396480

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]morpholine-3,5-dione?
The IUPAC name of 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]morpholine-3,5-dione (CID 12004653) is 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]morpholine-3,5-dione.
What is the SMILES notation for 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]morpholine-3,5-dione?
The canonical SMILES for 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]morpholine-3,5-dione is COc1ccc(N2CCN(c3ccc(N4C(=O)COCC4=O)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]morpholine-3,5-dione?
The InChIKey is QGFLVLMEFXKKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6/c1-30-17-5-2-15(3-6-17)22-8-10-23(11-9-22)18-7-4-16(12-19(18)25(28)29)24-20(26)13-31-14-21(24)27/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]morpholine-3,5-dione?
4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]morpholine-3,5-dione has a molecular weight of 426.43 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]morpholine-3,5-dione is sourced from PubChem (CID 12004653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).