ethyl 4-[3-(2-ethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate

C18H25N3O5 — CID 108950350

IUPACethyl 4-[3-(2-ethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CC(=O)Nc2ccccc2OCC)CC1
InChIInChI=1S/C18H25N3O5/c1-3-25-15-8-6-5-7-14(15)19-16(22)13-17(23)20-9-11-21(12-10-20)18(24)26-4-2/h5-8H,3-4,9-13H2,1-2H3,(H,19,22)
InChIKeyQJQKXCXGMFQRRN-UHFFFAOYSA-N
MW363.41 g/mol
LogP1.71
Rot. Bonds6

About ethyl 4-[3-(2-ethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate

ethyl 4-[3-(2-ethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate (PubChem CID 108950350) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is ethyl 4-[3-(2-ethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2-ethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate
PubChem CID108950350
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Nameethyl 4-[3-(2-ethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CC(=O)Nc2ccccc2OCC)CC1
InChIInChI=1S/C18H25N3O5/c1-3-25-15-8-6-5-7-14(15)19-16(22)13-17(23)20-9-11-21(12-10-20)18(24)26-4-2/h5-8H,3-4,9-13H2,1-2H3,(H,19,22)
InChIKeyQJQKXCXGMFQRRN-UHFFFAOYSA-N
XLogP1.71
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-(2,3-dimethylanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950321
ethyl 4-(2-ethoxyanilino)piperidine-1-carboxylate
CID 43758190
ethyl 4-[3-oxo-3-(quinolin-8-ylamino)propanoyl]piperazine-1-carboxylate
CID 108950376
N'-(2-ethoxyphenyl)-N-(2-methylphenyl)propanediamide
CID 108952937
ethyl 4-[2-(2-methoxyanilino)acetyl]piperazine-1-carboxylate
CID 109003881
methyl 3-(2-ethoxyanilino)-3-oxopropanoate
CID 28637956
ethyl 4-[3-(4-acetamidoanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950364
ethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950355
N-(2-ethoxyphenyl)-2-(4-ethylpiperazin-1-yl)acetamide
CID 6469217
3-amino-N-(2-ethoxyphenyl)propanamide;hydrochloride
CID 119263917
ethyl 4-[2-oxo-2-(2-phenoxyanilino)ethyl]piperazine-1-carboxylate
CID 8932102
CID 174193763
CID 174193763

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2-ethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(2-ethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate (CID 108950350) is ethyl 4-[3-(2-ethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2-ethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(2-ethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CC(=O)Nc2ccccc2OCC)CC1.
What is the InChIKey of ethyl 4-[3-(2-ethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate?
The InChIKey is QJQKXCXGMFQRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-3-25-15-8-6-5-7-14(15)19-16(22)13-17(23)20-9-11-21(12-10-20)18(24)26-4-2/h5-8H,3-4,9-13H2,1-2H3,(H,19,22).
What are the key properties of ethyl 4-[3-(2-ethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate?
ethyl 4-[3-(2-ethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2-ethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 108950350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).