1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]pyrrolidine-2,5-dione

C21H22N4O5 — CID 15995982

IUPAC1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]pyrrolidine-2,5-dione
SMILESCOc1ccccc1N1CCN(c2ccc(N3C(=O)CCC3=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H22N4O5/c1-30-19-5-3-2-4-17(19)23-12-10-22(11-13-23)16-7-6-15(14-18(16)25(28)29)24-20(26)8-9-21(24)27/h2-7,14H,8-13H2,1H3
InChIKeyIFYZIBHMEBSIPG-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.58
Rot. Bonds5

About 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]pyrrolidine-2,5-dione

1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]pyrrolidine-2,5-dione (PubChem CID 15995982) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]pyrrolidine-2,5-dione
PubChem CID15995982
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Name1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]pyrrolidine-2,5-dione
SMILESCOc1ccccc1N1CCN(c2ccc(N3C(=O)CCC3=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H22N4O5/c1-30-19-5-3-2-4-17(19)23-12-10-22(11-13-23)16-7-6-15(14-18(16)25(28)29)24-20(26)8-9-21(24)27/h2-7,14H,8-13H2,1H3
InChIKeyIFYZIBHMEBSIPG-UHFFFAOYSA-N
XLogP2.58
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-(2-nitrophenyl)cyclohexanecarboxamide
CID 9847377
3-(Hydroxy(phenyl)amino)-1-(2-methoxyphenyl)pyrrolidine-2,5-dione
CID 3740692
N-(2-methoxy-5-nitrophenyl)-3-(4-phenylpiperazin-1-yl)propanamide
CID 1340159
3-(4-{4-Nitrophenyl}-1-piperazinyl)-1-(4-propoxyphenyl)-2,5-pyrrolidinedione
CID 2853519
N-(2-methoxy-5-nitrophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 2901726
1-(2-Methoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2833545
2-[4-(dimethylamino)anilino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 4056509
1-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-cyclohexyl}-pyrrolidine-2,5-dione
CID 10317139
1-{4-[(4-Ethoxyphenyl)amino]-3-nitrophenyl}pyrrolidine-2,5-dione
CID 15995984
1-(4-Ethoxy-phenyl)-3-[4-(4-nitro-phenyl)-piperazin-1-yl]-pyrrolidine-2,5-dione
CID 2833561
1-[4-Nitro-3-(1-piperidinyl)phenyl]-4-(phenoxyacetyl)piperazine
CID 2979481
4-{4-[4-(4-Methoxyphenyl)piperazin-1-yl]-3-nitrophenyl}morpholine-3,5-dione
CID 12004653

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]pyrrolidine-2,5-dione (CID 15995982) is 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]pyrrolidine-2,5-dione is COc1ccccc1N1CCN(c2ccc(N3C(=O)CCC3=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]pyrrolidine-2,5-dione?
The InChIKey is IFYZIBHMEBSIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-30-19-5-3-2-4-17(19)23-12-10-22(11-13-23)16-7-6-15(14-18(16)25(28)29)24-20(26)8-9-21(24)27/h2-7,14H,8-13H2,1H3.
What are the key properties of 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]pyrrolidine-2,5-dione?
1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]pyrrolidine-2,5-dione has a molecular weight of 410.43 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 15995982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).