ethyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate

C17H23N3O4 — CID 113097511

IUPACethyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCC(=O)N1CCN(c2ccccc2C)CC1
InChIInChI=1S/C17H23N3O4/c1-3-24-17(23)16(22)18-12-15(21)20-10-8-19(9-11-20)14-7-5-4-6-13(14)2/h4-7H,3,8-12H2,1-2H3,(H,18,22)
InChIKeyPISSBVSVDTYGLF-UHFFFAOYSA-N
MW333.39 g/mol
LogP0.32
Rot. Bonds4

About ethyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate

ethyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate (PubChem CID 113097511) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is ethyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate
PubChem CID113097511
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Nameethyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCC(=O)N1CCN(c2ccccc2C)CC1
InChIInChI=1S/C17H23N3O4/c1-3-24-17(23)16(22)18-12-15(21)20-10-8-19(9-11-20)14-7-5-4-6-13(14)2/h4-7H,3,8-12H2,1-2H3,(H,18,22)
InChIKeyPISSBVSVDTYGLF-UHFFFAOYSA-N
XLogP0.32
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate
CID 113097878
2-cyclobutyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-oxoacetamide
CID 113097513
2-(cyclopropylmethylamino)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 61254430
1-butylsulfonyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]formamide
CID 113097520
3,5-dimethoxy-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 18111092
N-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-oxo-2-(oxolan-2-yl)acetamide
CID 113097478
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-(2-methylphenyl)-2-oxoacetamide
CID 113097868
2-chloro-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 4741212
1-[4-(2-methylphenyl)piperazin-1-yl]-2-propan-2-yloxyethanone
CID 115593324
3-methoxy-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 9152898
3-(aminomethyl)-1-[4-(2-methylphenyl)piperazin-1-yl]pentan-1-one
CID 81084358
3-(ethylamino)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 62834057

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate (CID 113097511) is ethyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate is CCOC(=O)C(=O)NCC(=O)N1CCN(c2ccccc2C)CC1.
What is the InChIKey of ethyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate?
The InChIKey is PISSBVSVDTYGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-3-24-17(23)16(22)18-12-15(21)20-10-8-19(9-11-20)14-7-5-4-6-13(14)2/h4-7H,3,8-12H2,1-2H3,(H,18,22).
What are the key properties of ethyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate?
ethyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate has a molecular weight of 333.39 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate is sourced from PubChem (CID 113097511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).