[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate

C25H31N3O6 — CID 55356239

IUPAC[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate
SMILESCOc1cc(NC(C)=O)c(C(=O)OCC(=O)N2CCN(Cc3cccc(C)c3)CC2)cc1OC
InChIInChI=1S/C25H31N3O6/c1-17-6-5-7-19(12-17)15-27-8-10-28(11-9-27)24(30)16-34-25(31)20-13-22(32-3)23(33-4)14-21(20)26-18(2)29/h5-7,12-14H,8-11,15-16H2,1-4H3,(H,26,29)
InChIKeyHDGCHANNSBNKTR-UHFFFAOYSA-N
MW469.54 g/mol
LogP2.47
Rot. Bonds8

About [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate

[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate (PubChem CID 55356239) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate
PubChem CID55356239
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Name[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate
SMILESCOc1cc(NC(C)=O)c(C(=O)OCC(=O)N2CCN(Cc3cccc(C)c3)CC2)cc1OC
InChIInChI=1S/C25H31N3O6/c1-17-6-5-7-19(12-17)15-27-8-10-28(11-9-27)24(30)16-34-25(31)20-13-22(32-3)23(33-4)14-21(20)26-18(2)29/h5-7,12-14H,8-11,15-16H2,1-4H3,(H,26,29)
InChIKeyHDGCHANNSBNKTR-UHFFFAOYSA-N
XLogP2.47
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 55385629
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-(2-methoxy-4-methylphenoxy)acetate
CID 39907965
methyl 4,5-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidine-4-carbonyl]amino]benzoate
CID 45012095
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 55374658
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-sulfamoylbenzoate
CID 55356323
3-methoxy-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 51173931
methyl 2-[(4-benzylpiperazine-1-carbothioyl)amino]-4,5-dimethoxybenzoate
CID 2974118
N-[2-methoxy-5-[4-[(3-methylphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 8799957
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 27999707
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
CID 55478949
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 16534388
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55356059

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate?
The IUPAC name of [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate (CID 55356239) is [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate.
What is the SMILES notation for [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate?
The canonical SMILES for [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate is COc1cc(NC(C)=O)c(C(=O)OCC(=O)N2CCN(Cc3cccc(C)c3)CC2)cc1OC.
What is the InChIKey of [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate?
The InChIKey is HDGCHANNSBNKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6/c1-17-6-5-7-19(12-17)15-27-8-10-28(11-9-27)24(30)16-34-25(31)20-13-22(32-3)23(33-4)14-21(20)26-18(2)29/h5-7,12-14H,8-11,15-16H2,1-4H3,(H,26,29).
What are the key properties of [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate?
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate has a molecular weight of 469.54 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate is sourced from PubChem (CID 55356239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).