[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 4-butoxybenzoate

C27H35N3O5 — CID 55476248

IUPAC[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)cc1
InChIInChI=1S/C27H35N3O5/c1-4-5-17-34-23-11-9-22(10-12-23)27(33)35-19-25(32)30-15-13-29(14-16-30)18-24(31)28-26-20(2)7-6-8-21(26)3/h6-12H,4-5,13-19H2,1-3H3,(H,28,31)
InChIKeyBXTLXRFQZCSHOP-UHFFFAOYSA-N
MW481.59 g/mol
LogP3.42
Rot. Bonds10

About [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 4-butoxybenzoate

[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 4-butoxybenzoate (PubChem CID 55476248) has the molecular formula C27H35N3O5 and a molecular weight of 481.59 g/mol. Its IUPAC name is [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 4-butoxybenzoate.

Molecular Properties

Compound Name[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 4-butoxybenzoate
PubChem CID55476248
Molecular FormulaC27H35N3O5
Molecular Weight481.59 g/mol
Exact Mass481.26
IUPAC Name[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)cc1
InChIInChI=1S/C27H35N3O5/c1-4-5-17-34-23-11-9-22(10-12-23)27(33)35-19-25(32)30-15-13-29(14-16-30)18-24(31)28-26-20(2)7-6-8-21(26)3/h6-12H,4-5,13-19H2,1-3H3,(H,28,31)
InChIKeyBXTLXRFQZCSHOP-UHFFFAOYSA-N
XLogP3.42
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3,4-diethoxybenzoate
CID 55475801
[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] 3,4,5-trimethoxybenzoate
CID 55476509
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3-chlorobenzoate
CID 55476155
[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl] 4-propoxybenzoate
CID 8842541
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate
CID 55553050
[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] 2-methyl-1H-indole-3-carboxylate
CID 55472485
N-(2,6-dimethylphenyl)-2-[4-[4-(2-methylpropoxy)benzoyl]piperazin-1-yl]acetamide
CID 9021597
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 1-hydroxycyclopentane-1-carboxylate
CID 55998825
2-(4-butylpiperazin-1-yl)-N-(2,6-dimethylphenyl)acetamide
CID 11666629
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 9435760

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 4-butoxybenzoate?
The IUPAC name of [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 4-butoxybenzoate (CID 55476248) is [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 4-butoxybenzoate.
What is the SMILES notation for [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 4-butoxybenzoate?
The canonical SMILES for [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)OCC(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)cc1.
What is the InChIKey of [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 4-butoxybenzoate?
The InChIKey is BXTLXRFQZCSHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5/c1-4-5-17-34-23-11-9-22(10-12-23)27(33)35-19-25(32)30-15-13-29(14-16-30)18-24(31)28-26-20(2)7-6-8-21(26)3/h6-12H,4-5,13-19H2,1-3H3,(H,28,31).
What are the key properties of [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 4-butoxybenzoate?
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 4-butoxybenzoate has a molecular weight of 481.59 g/mol, XLogP of 3.42, 10 rotatable bonds, 1 hydrogen bond donors, and 6 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] 4-butoxybenzoate is sourced from PubChem (CID 55476248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).