3-[[4-(4-cyclohexylbutoxy)-3-nitrophenyl]methyl]piperidine-2,4,6-trione

C22H28N2O6 — CID 159271121

IUPAC3-[[4-(4-cyclohexylbutoxy)-3-nitrophenyl]methyl]piperidine-2,4,6-trione
SMILESO=C1CC(=O)C(Cc2ccc(OCCCCC3CCCCC3)c([N+](=O)[O-])c2)C(=O)N1
InChIInChI=1S/C22H28N2O6/c25-19-14-21(26)23-22(27)17(19)12-16-9-10-20(18(13-16)24(28)29)30-11-5-4-8-15-6-2-1-3-7-15/h9-10,13,15,17H,1-8,11-12,14H2,(H,23,26,27)
InChIKeyKXSPEPSKXDFTMA-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.50
Rot. Bonds9

About 3-[[4-(4-cyclohexylbutoxy)-3-nitrophenyl]methyl]piperidine-2,4,6-trione

3-[[4-(4-cyclohexylbutoxy)-3-nitrophenyl]methyl]piperidine-2,4,6-trione (PubChem CID 159271121) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is 3-[[4-(4-cyclohexylbutoxy)-3-nitrophenyl]methyl]piperidine-2,4,6-trione.

Molecular Properties

Compound Name3-[[4-(4-cyclohexylbutoxy)-3-nitrophenyl]methyl]piperidine-2,4,6-trione
PubChem CID159271121
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name3-[[4-(4-cyclohexylbutoxy)-3-nitrophenyl]methyl]piperidine-2,4,6-trione
SMILESO=C1CC(=O)C(Cc2ccc(OCCCCC3CCCCC3)c([N+](=O)[O-])c2)C(=O)N1
InChIInChI=1S/C22H28N2O6/c25-19-14-21(26)23-22(27)17(19)12-16-9-10-20(18(13-16)24(28)29)30-11-5-4-8-15-6-2-1-3-7-15/h9-10,13,15,17H,1-8,11-12,14H2,(H,23,26,27)
InChIKeyKXSPEPSKXDFTMA-UHFFFAOYSA-N
XLogP3.50
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-cyclohexylbutoxy)-3-nitrophenyl]methyl]piperidine-2,4,6-trione?
The IUPAC name of 3-[[4-(4-cyclohexylbutoxy)-3-nitrophenyl]methyl]piperidine-2,4,6-trione (CID 159271121) is 3-[[4-(4-cyclohexylbutoxy)-3-nitrophenyl]methyl]piperidine-2,4,6-trione.
What is the SMILES notation for 3-[[4-(4-cyclohexylbutoxy)-3-nitrophenyl]methyl]piperidine-2,4,6-trione?
The canonical SMILES for 3-[[4-(4-cyclohexylbutoxy)-3-nitrophenyl]methyl]piperidine-2,4,6-trione is O=C1CC(=O)C(Cc2ccc(OCCCCC3CCCCC3)c([N+](=O)[O-])c2)C(=O)N1.
What is the InChIKey of 3-[[4-(4-cyclohexylbutoxy)-3-nitrophenyl]methyl]piperidine-2,4,6-trione?
The InChIKey is KXSPEPSKXDFTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6/c25-19-14-21(26)23-22(27)17(19)12-16-9-10-20(18(13-16)24(28)29)30-11-5-4-8-15-6-2-1-3-7-15/h9-10,13,15,17H,1-8,11-12,14H2,(H,23,26,27).
What are the key properties of 3-[[4-(4-cyclohexylbutoxy)-3-nitrophenyl]methyl]piperidine-2,4,6-trione?
3-[[4-(4-cyclohexylbutoxy)-3-nitrophenyl]methyl]piperidine-2,4,6-trione has a molecular weight of 416.47 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-cyclohexylbutoxy)-3-nitrophenyl]methyl]piperidine-2,4,6-trione is sourced from PubChem (CID 159271121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).