[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate

C23H24ClN3O5 — CID 55538064

IUPAC[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate
SMILESO=C(COC(=O)C1(c2cccc(Cl)c2)CCC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C23H24ClN3O5/c24-18-4-1-3-17(15-18)23(9-2-10-23)22(29)32-16-21(28)26-13-11-25(12-14-26)19-5-7-20(8-6-19)27(30)31/h1,3-8,15H,2,9-14,16H2
InChIKeyAONGGLLBDZZMPW-UHFFFAOYSA-N
MW457.91 g/mol
LogP3.56
Rot. Bonds6

About [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate

[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate (PubChem CID 55538064) has the molecular formula C23H24ClN3O5 and a molecular weight of 457.91 g/mol. Its IUPAC name is [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Name[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate
PubChem CID55538064
Molecular FormulaC23H24ClN3O5
Molecular Weight457.91 g/mol
Exact Mass457.14
IUPAC Name[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate
SMILESO=C(COC(=O)C1(c2cccc(Cl)c2)CCC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C23H24ClN3O5/c24-18-4-1-3-17(15-18)23(9-2-10-23)22(29)32-16-21(28)26-13-11-25(12-14-26)19-5-7-20(8-6-19)27(30)31/h1,3-8,15H,2,9-14,16H2
InChIKeyAONGGLLBDZZMPW-UHFFFAOYSA-N
XLogP3.56
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.91
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate
CID 55537955
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate
CID 55537512
2-(2-bromo-4-chlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2949592
methyl 1-[2-[1-(3-chlorophenyl)cyclohexanecarbonyl]oxyacetyl]piperidine-4-carboxylate
CID 55546439
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 7405503
3-(3-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 2932782
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 52724306
(2-amino-2-oxoethyl) 1-(3-chlorophenyl)cyclopropane-1-carboxylate
CID 51088811
2-(4-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2870850
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 55368629
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 16526147
4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-nitrophenyl)-4-oxobutanamide
CID 3499855

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate?
The IUPAC name of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate (CID 55538064) is [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate.
What is the SMILES notation for [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate?
The canonical SMILES for [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate is O=C(COC(=O)C1(c2cccc(Cl)c2)CCC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate?
The InChIKey is AONGGLLBDZZMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O5/c24-18-4-1-3-17(15-18)23(9-2-10-23)22(29)32-16-21(28)26-13-11-25(12-14-26)19-5-7-20(8-6-19)27(30)31/h1,3-8,15H,2,9-14,16H2.
What are the key properties of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate?
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate has a molecular weight of 457.91 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 55538064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).