[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate

C18H24ClN3O5 — CID 9199982

IUPAC[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OCC(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H24ClN3O5/c1-18(2,3)11-17(24)27-12-16(23)21-8-6-20(7-9-21)14-5-4-13(19)10-15(14)22(25)26/h4-5,10H,6-9,11-12H2,1-3H3
InChIKeyBSRXAIVWPJGOSU-UHFFFAOYSA-N
MW397.86 g/mol
LogP2.88
Rot. Bonds5

About [2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate

[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate (PubChem CID 9199982) has the molecular formula C18H24ClN3O5 and a molecular weight of 397.86 g/mol. Its IUPAC name is [2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate
PubChem CID9199982
Molecular FormulaC18H24ClN3O5
Molecular Weight397.86 g/mol
Exact Mass397.14
IUPAC Name[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OCC(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H24ClN3O5/c1-18(2,3)11-17(24)27-12-16(23)21-8-6-20(7-9-21)14-5-4-13(19)10-15(14)22(25)26/h4-5,10H,6-9,11-12H2,1-3H3
InChIKeyBSRXAIVWPJGOSU-UHFFFAOYSA-N
XLogP2.88
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-but-2-enoate
CID 9080723
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 26660176
2-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 26660063
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone
CID 17110312
1-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone
CID 55635325
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione
CID 27808939
4-(4-chloro-2-nitrophenyl)-N-(2-methyl-2-morpholin-4-ylpropyl)piperazine-1-carboxamide
CID 55472835
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402
2-(4-chlorophenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone
CID 2967642
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 46608136

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate?
The IUPAC name of [2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate (CID 9199982) is [2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate.
What is the SMILES notation for [2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate?
The canonical SMILES for [2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate is CC(C)(C)CC(=O)OCC(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate?
The InChIKey is BSRXAIVWPJGOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O5/c1-18(2,3)11-17(24)27-12-16(23)21-8-6-20(7-9-21)14-5-4-13(19)10-15(14)22(25)26/h4-5,10H,6-9,11-12H2,1-3H3.
What are the key properties of [2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate?
[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate has a molecular weight of 397.86 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 9199982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).