ethyl 2-[[2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxyacetyl]amino]acetate

C23H29N3O6 — CID 16832811

IUPACethyl 2-[[2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxyacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O
InChIInChI=1S/C23H29N3O6/c1-2-30-23(29)13-24-22(28)17-32-21-16-31-19(12-20(21)27)15-26-10-8-25(9-11-26)14-18-6-4-3-5-7-18/h3-7,12,16H,2,8-11,13-15,17H2,1H3,(H,24,28)
InChIKeyWTZRKZDYBBGJAH-UHFFFAOYSA-N
MW443.50 g/mol
LogP1.02
Rot. Bonds10

About ethyl 2-[[2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxyacetyl]amino]acetate

ethyl 2-[[2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxyacetyl]amino]acetate (PubChem CID 16832811) has the molecular formula C23H29N3O6 and a molecular weight of 443.50 g/mol. Its IUPAC name is ethyl 2-[[2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxyacetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxyacetyl]amino]acetate
PubChem CID16832811
Molecular FormulaC23H29N3O6
Molecular Weight443.50 g/mol
Exact Mass443.21
IUPAC Nameethyl 2-[[2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxyacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O
InChIInChI=1S/C23H29N3O6/c1-2-30-23(29)13-24-22(28)17-32-21-16-31-19(12-20(21)27)15-26-10-8-25(9-11-26)14-18-6-4-3-5-7-18/h3-7,12,16H,2,8-11,13-15,17H2,1H3,(H,24,28)
InChIKeyWTZRKZDYBBGJAH-UHFFFAOYSA-N
XLogP1.02
TPSA101.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxyacetyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-propylacetamide
CID 7293003
2-((6-((4-benzylpiperazin-1-yl)methyl)-4-oxo-4H-pyran-3-yl)oxy)-N-isopropylacetamide
CID 7293009
2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide
CID 7293033
N-benzyl-2-(2,6-dimethyl-4-morpholinyl)acetamide
CID 6467807
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
CID 16251338
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 2-benzamidoacetate
CID 16317769
2-({6-[(4-benzylpiperazin-1-yl)methyl]-4-oxo-4H-pyran-3-yl}oxy)-N-(2-methoxyethyl)acetamide
CID 7293021
[2-(Benzylamino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
CID 9111929
[2-(4-Acetylpiperazin-1-yl)-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
CID 25161945
2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-tert-butylacetamide
CID 7293015
Ethyl 4-[2-[2-[(4-methylbenzoyl)amino]acetyl]oxyacetyl]piperazine-1-carboxylate
CID 9114290
ethyl 2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]acetate
CID 45487015

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxyacetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxyacetyl]amino]acetate (CID 16832811) is ethyl 2-[[2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxyacetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxyacetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxyacetyl]amino]acetate is CCOC(=O)CNC(=O)COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O.
What is the InChIKey of ethyl 2-[[2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxyacetyl]amino]acetate?
The InChIKey is WTZRKZDYBBGJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6/c1-2-30-23(29)13-24-22(28)17-32-21-16-31-19(12-20(21)27)15-26-10-8-25(9-11-26)14-18-6-4-3-5-7-18/h3-7,12,16H,2,8-11,13-15,17H2,1H3,(H,24,28).
What are the key properties of ethyl 2-[[2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxyacetyl]amino]acetate?
ethyl 2-[[2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxyacetyl]amino]acetate has a molecular weight of 443.50 g/mol, XLogP of 1.02, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxyacetyl]amino]acetate is sourced from PubChem (CID 16832811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).