[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-amino-4-nitrobenzoate

C19H19ClN4O5 — CID 8808717

IUPAC[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-amino-4-nitrobenzoate
SMILESNc1cc([N+](=O)[O-])ccc1C(=O)OCC(=O)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C19H19ClN4O5/c20-15-3-1-2-4-17(15)22-7-9-23(10-8-22)18(25)12-29-19(26)14-6-5-13(24(27)28)11-16(14)21/h1-6,11H,7-10,12,21H2
InChIKeyROLQWGRNWAFCDQ-UHFFFAOYSA-N
MW418.84 g/mol
LogP2.34
Rot. Bonds5

About [2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-amino-4-nitrobenzoate

[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-amino-4-nitrobenzoate (PubChem CID 8808717) has the molecular formula C19H19ClN4O5 and a molecular weight of 418.84 g/mol. Its IUPAC name is [2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-amino-4-nitrobenzoate.

Molecular Properties

Compound Name[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-amino-4-nitrobenzoate
PubChem CID8808717
Molecular FormulaC19H19ClN4O5
Molecular Weight418.84 g/mol
Exact Mass418.10
IUPAC Name[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-amino-4-nitrobenzoate
SMILESNc1cc([N+](=O)[O-])ccc1C(=O)OCC(=O)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C19H19ClN4O5/c20-15-3-1-2-4-17(15)22-7-9-23(10-8-22)18(25)12-29-19(26)14-6-5-13(24(27)28)11-16(14)21/h1-6,11H,7-10,12,21H2
InChIKeyROLQWGRNWAFCDQ-UHFFFAOYSA-N
XLogP2.34
TPSA119.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.84
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-chloro-5-nitrobenzoate
CID 27867983
(2-oxo-2-piperidin-1-ylethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405704
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2433629
[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841052
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-chloro-5-nitrobenzoate
CID 34121265
[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 9347818
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752072
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405655
(2-anilino-2-oxoethyl) 2-amino-4-nitrobenzoate
CID 7149074
[2-(benzhydrylamino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149083
[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 9228798
(2-oxo-2-piperidin-1-ylethyl) 2-(benzylamino)-5-nitrobenzoate
CID 7878859

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-amino-4-nitrobenzoate?
The IUPAC name of [2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-amino-4-nitrobenzoate (CID 8808717) is [2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-amino-4-nitrobenzoate.
What is the SMILES notation for [2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-amino-4-nitrobenzoate?
The canonical SMILES for [2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-amino-4-nitrobenzoate is Nc1cc([N+](=O)[O-])ccc1C(=O)OCC(=O)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of [2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-amino-4-nitrobenzoate?
The InChIKey is ROLQWGRNWAFCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O5/c20-15-3-1-2-4-17(15)22-7-9-23(10-8-22)18(25)12-29-19(26)14-6-5-13(24(27)28)11-16(14)21/h1-6,11H,7-10,12,21H2.
What are the key properties of [2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-amino-4-nitrobenzoate?
[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-amino-4-nitrobenzoate has a molecular weight of 418.84 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-amino-4-nitrobenzoate is sourced from PubChem (CID 8808717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).