methyl 2-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate

C17H23N3O4 — CID 108944622

IUPACmethyl 2-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate
SMILESCCN1CCN(C(=O)CC(=O)Nc2ccccc2C(=O)OC)CC1
InChIInChI=1S/C17H23N3O4/c1-3-19-8-10-20(11-9-19)16(22)12-15(21)18-14-7-5-4-6-13(14)17(23)24-2/h4-7H,3,8-12H2,1-2H3,(H,18,21)
InChIKeyOSPGCVZCHIMHGV-UHFFFAOYSA-N
MW333.39 g/mol
LogP0.97
Rot. Bonds5

About methyl 2-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate

methyl 2-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate (PubChem CID 108944622) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is methyl 2-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate
PubChem CID108944622
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Namemethyl 2-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate
SMILESCCN1CCN(C(=O)CC(=O)Nc2ccccc2C(=O)OC)CC1
InChIInChI=1S/C17H23N3O4/c1-3-19-8-10-20(11-9-19)16(22)12-15(21)18-14-7-5-4-6-13(14)17(23)24-2/h4-7H,3,8-12H2,1-2H3,(H,18,21)
InChIKeyOSPGCVZCHIMHGV-UHFFFAOYSA-N
XLogP0.97
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 2-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[3-(4-benzylpiperidin-1-yl)-3-oxopropanoyl]amino]benzoate
CID 108952167
methyl 2-[3-(4-acetylpiperazin-1-yl)propanoylamino]benzoate
CID 109018375
ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]benzoate
CID 108995538
methyl 2-(4-ethylpiperazin-1-yl)benzoate
CID 99973041
methyl 2-[(1-ethylpiperidin-4-yl)carbamoylamino]benzoate
CID 6465197
methyl 2-[(2-piperidin-1-ylacetyl)amino]benzoate
CID 892472
methyl 2-[[2-(4-formylpiperazin-1-yl)acetyl]amino]benzoate
CID 108995831
N-(5-chloro-2-methoxyphenyl)-3-(4-ethylpiperazin-1-yl)-3-oxopropanamide
CID 108944601
methyl 2-[[3-(2,3-dihydroindol-1-yl)-3-oxopropanoyl]amino]benzoate
CID 108953302
3-(4-ethylpiperazin-1-yl)-N-(4-methoxyphenyl)-3-oxopropanamide
CID 108944606
methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
CID 59740832
ethyl 2-[[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]amino]benzoate
CID 109017613

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate?
The IUPAC name of methyl 2-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate (CID 108944622) is methyl 2-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate is CCN1CCN(C(=O)CC(=O)Nc2ccccc2C(=O)OC)CC1.
What is the InChIKey of methyl 2-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate?
The InChIKey is OSPGCVZCHIMHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-3-19-8-10-20(11-9-19)16(22)12-15(21)18-14-7-5-4-6-13(14)17(23)24-2/h4-7H,3,8-12H2,1-2H3,(H,18,21).
What are the key properties of methyl 2-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate?
methyl 2-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate has a molecular weight of 333.39 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108944622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).