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

C18H24N4O5 — CID 108950364

IUPACethyl 4-[3-(4-acetamidoanilino)-3-oxopropanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CC(=O)Nc2ccc(NC(C)=O)cc2)CC1
InChIInChI=1S/C18H24N4O5/c1-3-27-18(26)22-10-8-21(9-11-22)17(25)12-16(24)20-15-6-4-14(5-7-15)19-13(2)23/h4-7H,3,8-12H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyDWAQHELCHFWTIJ-UHFFFAOYSA-N
MW376.41 g/mol
LogP1.27
Rot. Bonds5

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

ethyl 4-[3-(4-acetamidoanilino)-3-oxopropanoyl]piperazine-1-carboxylate (PubChem CID 108950364) has the molecular formula C18H24N4O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is ethyl 4-[3-(4-acetamidoanilino)-3-oxopropanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(4-acetamidoanilino)-3-oxopropanoyl]piperazine-1-carboxylate
PubChem CID108950364
Molecular FormulaC18H24N4O5
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Nameethyl 4-[3-(4-acetamidoanilino)-3-oxopropanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CC(=O)Nc2ccc(NC(C)=O)cc2)CC1
InChIInChI=1S/C18H24N4O5/c1-3-27-18(26)22-10-8-21(9-11-22)17(25)12-16(24)20-15-6-4-14(5-7-15)19-13(2)23/h4-7H,3,8-12H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyDWAQHELCHFWTIJ-UHFFFAOYSA-N
XLogP1.27
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.27
H-Bond Donors ≤ 52
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-(4-tert-butylanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950332
N-(4-acetamidophenyl)-3-(azepan-1-yl)-3-oxopropanamide
CID 108952717
ethyl 4-[[2-(4-acetamidoanilino)-2-oxoethyl]amino]piperidine-1-carboxylate
CID 109003659
ethyl 4-[3-[(5-hydroxynaphthalen-2-yl)amino]-3-oxopropanoyl]piperazine-1-carboxylate
CID 22184957
3-(4-acetylpiperazin-1-yl)-N-(4-methoxyphenyl)-3-oxopropanamide
CID 108944957
ethyl 4-[2-(3-acetamidoanilino)acetyl]piperazine-1-carboxylate
CID 109003894
3-(4-acetylpiperazin-1-yl)-N-(4-fluorophenyl)-3-oxopropanamide
CID 108944941
N-(4-ethoxyphenyl)-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108942054
ethyl 4-[3-(2,3-dimethylanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950321
ethyl 4-[2-(4-acetylanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 8932201
ethyl 4-[[3-oxo-3-(4-phenylpiperazin-1-yl)propanoyl]amino]benzoate
CID 108949464
ethyl 4-[3-(2-ethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950350

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-acetamidoanilino)-3-oxopropanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(4-acetamidoanilino)-3-oxopropanoyl]piperazine-1-carboxylate (CID 108950364) is ethyl 4-[3-(4-acetamidoanilino)-3-oxopropanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(4-acetamidoanilino)-3-oxopropanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(4-acetamidoanilino)-3-oxopropanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CC(=O)Nc2ccc(NC(C)=O)cc2)CC1.
What is the InChIKey of ethyl 4-[3-(4-acetamidoanilino)-3-oxopropanoyl]piperazine-1-carboxylate?
The InChIKey is DWAQHELCHFWTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O5/c1-3-27-18(26)22-10-8-21(9-11-22)17(25)12-16(24)20-15-6-4-14(5-7-15)19-13(2)23/h4-7H,3,8-12H2,1-2H3,(H,19,23)(H,20,24).
What are the key properties of ethyl 4-[3-(4-acetamidoanilino)-3-oxopropanoyl]piperazine-1-carboxylate?
ethyl 4-[3-(4-acetamidoanilino)-3-oxopropanoyl]piperazine-1-carboxylate has a molecular weight of 376.41 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-acetamidoanilino)-3-oxopropanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 108950364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).