[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3-hydroxy-4-methylbenzoate

C24H29N3O5 — CID 55563253

IUPAC[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)cc1O
InChIInChI=1S/C24H29N3O5/c1-16-7-8-19(13-20(16)28)24(31)32-15-22(30)27-11-9-26(10-12-27)14-21(29)25-23-17(2)5-4-6-18(23)3/h4-8,13,28H,9-12,14-15H2,1-3H3,(H,25,29)
InChIKeyPVMQILJINZWZKD-UHFFFAOYSA-N
MW439.51 g/mol
LogP2.26
Rot. Bonds6

About [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3-hydroxy-4-methylbenzoate

[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3-hydroxy-4-methylbenzoate (PubChem CID 55563253) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3-hydroxy-4-methylbenzoate.

Molecular Properties

Compound Name[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3-hydroxy-4-methylbenzoate
PubChem CID55563253
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)cc1O
InChIInChI=1S/C24H29N3O5/c1-16-7-8-19(13-20(16)28)24(31)32-15-22(30)27-11-9-26(10-12-27)14-21(29)25-23-17(2)5-4-6-18(23)3/h4-8,13,28H,9-12,14-15H2,1-3H3,(H,25,29)
InChIKeyPVMQILJINZWZKD-UHFFFAOYSA-N
XLogP2.26
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3-hydroxy-4-methylbenzoate with MolForge

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Related Compounds

[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3-chlorobenzoate
CID 55476155
[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] 3,4,5-trimethoxybenzoate
CID 55476509
[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] 4-butoxybenzoate
CID 55476248
[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
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 1-hydroxycyclopentane-1-carboxylate
CID 55998825
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 55505995
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-methoxy-5-nitrobenzoate
CID 55475744
3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1-carbonyl]benzamide
CID 46569274
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-acetamido-2-cyclopentylacetate
CID 55472977

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3-hydroxy-4-methylbenzoate?
The IUPAC name of [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3-hydroxy-4-methylbenzoate (CID 55563253) is [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3-hydroxy-4-methylbenzoate.
What is the SMILES notation for [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3-hydroxy-4-methylbenzoate?
The canonical SMILES for [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3-hydroxy-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)cc1O.
What is the InChIKey of [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3-hydroxy-4-methylbenzoate?
The InChIKey is PVMQILJINZWZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-16-7-8-19(13-20(16)28)24(31)32-15-22(30)27-11-9-26(10-12-27)14-21(29)25-23-17(2)5-4-6-18(23)3/h4-8,13,28H,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] 3-hydroxy-4-methylbenzoate?
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3-hydroxy-4-methylbenzoate has a molecular weight of 439.51 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 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] 3-hydroxy-4-methylbenzoate is sourced from PubChem (CID 55563253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).