[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate

C20H24N4O6 — CID 30791483

IUPAC[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C(C)C)c1C(=O)OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H24N4O6/c1-13(2)19-18(14(3)21-30-19)20(26)29-12-17(25)23-10-8-22(9-11-23)15-4-6-16(7-5-15)24(27)28/h4-7,13H,8-12H2,1-3H3
InChIKeyHZBPKVDHZAIFQQ-UHFFFAOYSA-N
MW416.43 g/mol
LogP2.52
Rot. Bonds6

About [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate

[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate (PubChem CID 30791483) has the molecular formula C20H24N4O6 and a molecular weight of 416.43 g/mol. Its IUPAC name is [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
PubChem CID30791483
Molecular FormulaC20H24N4O6
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Name[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C(C)C)c1C(=O)OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H24N4O6/c1-13(2)19-18(14(3)21-30-19)20(26)29-12-17(25)23-10-8-22(9-11-23)15-4-6-16(7-5-15)24(27)28/h4-7,13H,8-12H2,1-3H3
InChIKeyHZBPKVDHZAIFQQ-UHFFFAOYSA-N
XLogP2.52
TPSA119.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.52
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9273169
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3341324
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 42985685
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 7-fluoro-2-methylquinoline-3-carboxylate
CID 24572577
ethyl 4-[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]piperazine-1-carboxylate
CID 8590983
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704082
2-(2,5-dimethylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2911845
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55405518
4-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 79203278
2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]propanedioic acid
CID 68508509
2-amino-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 61265070

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate (CID 30791483) is [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate is Cc1noc(C(C)C)c1C(=O)OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate?
The InChIKey is HZBPKVDHZAIFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O6/c1-13(2)19-18(14(3)21-30-19)20(26)29-12-17(25)23-10-8-22(9-11-23)15-4-6-16(7-5-15)24(27)28/h4-7,13H,8-12H2,1-3H3.
What are the key properties of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate?
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate has a molecular weight of 416.43 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 30791483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).