3-[3-[[4-(2-bromo-5-methoxy-4-nitrophenyl)piperazin-1-yl]methyl]anilino]piperidine-2,6-dione

C23H26BrN5O5 — CID 166095534

IUPAC3-[3-[[4-(2-bromo-5-methoxy-4-nitrophenyl)piperazin-1-yl]methyl]anilino]piperidine-2,6-dione
SMILESCOc1cc(N2CCN(Cc3cccc(NC4CCC(=O)NC4=O)c3)CC2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C23H26BrN5O5/c1-34-21-13-19(17(24)12-20(21)29(32)33)28-9-7-27(8-10-28)14-15-3-2-4-16(11-15)25-18-5-6-22(30)26-23(18)31/h2-4,11-13,18,25H,5-10,14H2,1H3,(H,26,30,31)
InChIKeyHQFCUZSDTDSAHM-UHFFFAOYSA-N
MW532.40 g/mol
LogP2.91
Rot. Bonds7

About 3-[3-[[4-(2-bromo-5-methoxy-4-nitrophenyl)piperazin-1-yl]methyl]anilino]piperidine-2,6-dione

3-[3-[[4-(2-bromo-5-methoxy-4-nitrophenyl)piperazin-1-yl]methyl]anilino]piperidine-2,6-dione (PubChem CID 166095534) has the molecular formula C23H26BrN5O5 and a molecular weight of 532.40 g/mol. Its IUPAC name is 3-[3-[[4-(2-bromo-5-methoxy-4-nitrophenyl)piperazin-1-yl]methyl]anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-[[4-(2-bromo-5-methoxy-4-nitrophenyl)piperazin-1-yl]methyl]anilino]piperidine-2,6-dione
PubChem CID166095534
Molecular FormulaC23H26BrN5O5
Molecular Weight532.40 g/mol
Exact Mass531.11
IUPAC Name3-[3-[[4-(2-bromo-5-methoxy-4-nitrophenyl)piperazin-1-yl]methyl]anilino]piperidine-2,6-dione
SMILESCOc1cc(N2CCN(Cc3cccc(NC4CCC(=O)NC4=O)c3)CC2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C23H26BrN5O5/c1-34-21-13-19(17(24)12-20(21)29(32)33)28-9-7-27(8-10-28)14-15-3-2-4-16(11-15)25-18-5-6-22(30)26-23(18)31/h2-4,11-13,18,25H,5-10,14H2,1H3,(H,26,30,31)
InChIKeyHQFCUZSDTDSAHM-UHFFFAOYSA-N
XLogP2.91
TPSA117.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.40
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

ethane;3-[3-[[4-[methyl(propan-2-yl)amino]piperidin-1-yl]methyl]anilino]piperidine-2,6-dione
CID 166468015
ethane;3-(3-ethylanilino)piperidine-2,6-dione
CID 170586483
1-(2-bromo-5-methoxy-4-nitrophenyl)pyrrolidine
CID 169490477
1-(4,5-dimethoxy-2-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 54378771
1-(2-fluorophenyl)-4-[(4-methoxy-3-nitrophenyl)methyl]piperazine
CID 87012524
1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126218
1-(2-bromo-5-methoxy-4-nitrophenyl)-3-methylpiperidine
CID 169490487
7-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-2,7-diazaspiro[3.5]nonane
CID 154588578
2-[1-[2-bromo-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-hydroxypiperidin-4-yl]acetic acid
CID 162726394
N-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide
CID 166095575
3-(3-hydroxyanilino)piperidine-2,6-dione
CID 170904961
(3aS,6aR)-5-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 167322894

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(2-bromo-5-methoxy-4-nitrophenyl)piperazin-1-yl]methyl]anilino]piperidine-2,6-dione?
The IUPAC name of 3-[3-[[4-(2-bromo-5-methoxy-4-nitrophenyl)piperazin-1-yl]methyl]anilino]piperidine-2,6-dione (CID 166095534) is 3-[3-[[4-(2-bromo-5-methoxy-4-nitrophenyl)piperazin-1-yl]methyl]anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-[[4-(2-bromo-5-methoxy-4-nitrophenyl)piperazin-1-yl]methyl]anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[3-[[4-(2-bromo-5-methoxy-4-nitrophenyl)piperazin-1-yl]methyl]anilino]piperidine-2,6-dione is COc1cc(N2CCN(Cc3cccc(NC4CCC(=O)NC4=O)c3)CC2)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 3-[3-[[4-(2-bromo-5-methoxy-4-nitrophenyl)piperazin-1-yl]methyl]anilino]piperidine-2,6-dione?
The InChIKey is HQFCUZSDTDSAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN5O5/c1-34-21-13-19(17(24)12-20(21)29(32)33)28-9-7-27(8-10-28)14-15-3-2-4-16(11-15)25-18-5-6-22(30)26-23(18)31/h2-4,11-13,18,25H,5-10,14H2,1H3,(H,26,30,31).
What are the key properties of 3-[3-[[4-(2-bromo-5-methoxy-4-nitrophenyl)piperazin-1-yl]methyl]anilino]piperidine-2,6-dione?
3-[3-[[4-(2-bromo-5-methoxy-4-nitrophenyl)piperazin-1-yl]methyl]anilino]piperidine-2,6-dione has a molecular weight of 532.40 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-(2-bromo-5-methoxy-4-nitrophenyl)piperazin-1-yl]methyl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 166095534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).