[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-methoxy-5-nitrobenzoate

C24H28N4O7 — CID 55475744

IUPAC[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-methoxy-5-nitrobenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)N1CCN(CC(=O)Nc2c(C)cccc2C)CC1
InChIInChI=1S/C24H28N4O7/c1-16-5-4-6-17(2)23(16)25-21(29)14-26-9-11-27(12-10-26)22(30)15-35-24(31)19-13-18(28(32)33)7-8-20(19)34-3/h4-8,13H,9-12,14-15H2,1-3H3,(H,25,29)
InChIKeyCHEUZLNRVQIBCN-UHFFFAOYSA-N
MW484.51 g/mol
LogP2.16
Rot. Bonds8

About [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-methoxy-5-nitrobenzoate

[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-methoxy-5-nitrobenzoate (PubChem CID 55475744) has the molecular formula C24H28N4O7 and a molecular weight of 484.51 g/mol. Its IUPAC name is [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-methoxy-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-methoxy-5-nitrobenzoate
PubChem CID55475744
Molecular FormulaC24H28N4O7
Molecular Weight484.51 g/mol
Exact Mass484.20
IUPAC Name[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-methoxy-5-nitrobenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)N1CCN(CC(=O)Nc2c(C)cccc2C)CC1
InChIInChI=1S/C24H28N4O7/c1-16-5-4-6-17(2)23(16)25-21(29)14-26-9-11-27(12-10-26)22(30)15-35-24(31)19-13-18(28(32)33)7-8-20(19)34-3/h4-8,13H,9-12,14-15H2,1-3H3,(H,25,29)
InChIKeyCHEUZLNRVQIBCN-UHFFFAOYSA-N
XLogP2.16
TPSA131.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 55476509
N-(2,6-dimethylphenyl)-2-[4-[2-(4-nitrophenyl)acetyl]piperazin-1-yl]acetamide
CID 9021521
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2,3-dichlorobenzoate
CID 55475347
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3,4-diethoxybenzoate
CID 55475801
N-(2,6-dimethylphenyl)-2-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]acetamide
CID 55369612
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 55563253
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3-chlorobenzoate
CID 55476155
N-(2-methoxy-5-nitrophenyl)-2-(4-phenylpiperazin-1-yl)acetamide
CID 8688749
N-(2-methoxy-5-nitrophenyl)-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 8726259
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 1-hydroxycyclopentane-1-carboxylate
CID 55998825
N-(2,6-dimethylphenyl)-2-[4-[2-(3,4,5-trimethoxyphenyl)acetyl]piperazin-1-yl]acetamide
CID 27850794
2-[4-[2-(2,4-dimethoxyphenyl)acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 9021753

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-methoxy-5-nitrobenzoate?
The IUPAC name of [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-methoxy-5-nitrobenzoate (CID 55475744) is [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-methoxy-5-nitrobenzoate.
What is the SMILES notation for [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-methoxy-5-nitrobenzoate?
The canonical SMILES for [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-methoxy-5-nitrobenzoate is COc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)N1CCN(CC(=O)Nc2c(C)cccc2C)CC1.
What is the InChIKey of [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-methoxy-5-nitrobenzoate?
The InChIKey is CHEUZLNRVQIBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O7/c1-16-5-4-6-17(2)23(16)25-21(29)14-26-9-11-27(12-10-26)22(30)15-35-24(31)19-13-18(28(32)33)7-8-20(19)34-3/h4-8,13H,9-12,14-15H2,1-3H3,(H,25,29).
What are the key properties of [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-methoxy-5-nitrobenzoate?
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-methoxy-5-nitrobenzoate has a molecular weight of 484.51 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-methoxy-5-nitrobenzoate is sourced from PubChem (CID 55475744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).