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

C27H35N3O6 — CID 55475801

IUPAC[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3,4-diethoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)cc1OCC
InChIInChI=1S/C27H35N3O6/c1-5-34-22-11-10-21(16-23(22)35-6-2)27(33)36-18-25(32)30-14-12-29(13-15-30)17-24(31)28-26-19(3)8-7-9-20(26)4/h7-11,16H,5-6,12-15,17-18H2,1-4H3,(H,28,31)
InChIKeyCQEFEQHDPBLLSS-UHFFFAOYSA-N
MW497.59 g/mol
LogP3.04
Rot. Bonds10

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

[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3,4-diethoxybenzoate (PubChem CID 55475801) has the molecular formula C27H35N3O6 and a molecular weight of 497.59 g/mol. Its IUPAC name is [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3,4-diethoxybenzoate.

Molecular Properties

Compound Name[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3,4-diethoxybenzoate
PubChem CID55475801
Molecular FormulaC27H35N3O6
Molecular Weight497.59 g/mol
Exact Mass497.25
IUPAC Name[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3,4-diethoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)cc1OCC
InChIInChI=1S/C27H35N3O6/c1-5-34-22-11-10-21(16-23(22)35-6-2)27(33)36-18-25(32)30-14-12-29(13-15-30)17-24(31)28-26-19(3)8-7-9-20(26)4/h7-11,16H,5-6,12-15,17-18H2,1-4H3,(H,28,31)
InChIKeyCQEFEQHDPBLLSS-UHFFFAOYSA-N
XLogP3.04
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[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-(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] 3-(methylsulfinylmethyl)benzoate
CID 55553050
N-(2,6-dimethylphenyl)-2-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]acetamide
CID 27850735
[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-methoxy-5-nitrobenzoate
CID 55475744
2-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 9021527
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811999
N-(2,6-dimethylphenyl)-2-[4-(3-ethoxynaphthalene-2-carbonyl)piperazin-1-yl]acetamide
CID 17499597
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-methyl-1H-indole-3-carboxylate
CID 55472485

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3,4-diethoxybenzoate?
The IUPAC name of [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3,4-diethoxybenzoate (CID 55475801) is [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3,4-diethoxybenzoate.
What is the SMILES notation for [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3,4-diethoxybenzoate?
The canonical SMILES for [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3,4-diethoxybenzoate is CCOc1ccc(C(=O)OCC(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)cc1OCC.
What is the InChIKey of [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3,4-diethoxybenzoate?
The InChIKey is CQEFEQHDPBLLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O6/c1-5-34-22-11-10-21(16-23(22)35-6-2)27(33)36-18-25(32)30-14-12-29(13-15-30)17-24(31)28-26-19(3)8-7-9-20(26)4/h7-11,16H,5-6,12-15,17-18H2,1-4H3,(H,28,31).
What are the key properties of [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3,4-diethoxybenzoate?
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3,4-diethoxybenzoate has a molecular weight of 497.59 g/mol, XLogP of 3.04, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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] 3,4-diethoxybenzoate is sourced from PubChem (CID 55475801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).