ethyl 2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetyl]amino]benzoate

C17H23N3O5 — CID 108501814

IUPACethyl 2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(=O)N1CCN(CCO)CC1
InChIInChI=1S/C17H23N3O5/c1-2-25-17(24)13-5-3-4-6-14(13)18-15(22)16(23)20-9-7-19(8-10-20)11-12-21/h3-6,21H,2,7-12H2,1H3,(H,18,22)
InChIKeyJXBOYEICKODUBF-UHFFFAOYSA-N
MW349.39 g/mol
LogP-0.06
Rot. Bonds5

About ethyl 2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetyl]amino]benzoate

ethyl 2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetyl]amino]benzoate (PubChem CID 108501814) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is ethyl 2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetyl]amino]benzoate
PubChem CID108501814
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Nameethyl 2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(=O)N1CCN(CCO)CC1
InChIInChI=1S/C17H23N3O5/c1-2-25-17(24)13-5-3-4-6-14(13)18-15(22)16(23)20-9-7-19(8-10-20)11-12-21/h3-6,21H,2,7-12H2,1H3,(H,18,22)
InChIKeyJXBOYEICKODUBF-UHFFFAOYSA-N
XLogP-0.06
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[[4-(3-methylbutyl)piperazine-1-carbonyl]amino]benzoate
CID 113110699
2-[[2-(4-ethylpiperazin-1-yl)-2-oxoacetyl]amino]benzamide
CID 108529326
ethyl 2-[[3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108961005
ethyl 2-[[2-(2-morpholin-4-ylethylamino)-2-oxoacetyl]amino]benzoate
CID 108501776
methyl 2-[[2-(2-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108501747
ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]benzoate
CID 108995538
ethyl 4-[2-(2-chloroanilino)-2-oxoacetyl]piperazine-1-carboxylate
CID 108500387
ethyl 2-[3-(4-methylpiperidin-1-yl)propanoylamino]benzoate
CID 109014620
ethyl 2-[[2-oxo-2-(2-propan-2-ylanilino)acetyl]amino]benzoate
CID 108500401
ethyl 2-(piperidine-1-carbothioylamino)benzoate
CID 12005435
ethyl 2-[[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 113108045
ethyl 2-[2-(4-acetylpiperazin-1-yl)ethyl]benzoate
CID 54278341

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetyl]amino]benzoate (CID 108501814) is ethyl 2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)C(=O)N1CCN(CCO)CC1.
What is the InChIKey of ethyl 2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetyl]amino]benzoate?
The InChIKey is JXBOYEICKODUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-2-25-17(24)13-5-3-4-6-14(13)18-15(22)16(23)20-9-7-19(8-10-20)11-12-21/h3-6,21H,2,7-12H2,1H3,(H,18,22).
What are the key properties of ethyl 2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetyl]amino]benzoate?
ethyl 2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetyl]amino]benzoate has a molecular weight of 349.39 g/mol, XLogP of -0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 108501814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).