ethyl 4-[2-(2-acetylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate

C17H24N3O4+ — CID 8932316

IUPACethyl 4-[2-(2-acetylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CC(=O)Nc2ccccc2C(C)=O)CC1
InChIInChI=1S/C17H23N3O4/c1-3-24-17(23)20-10-8-19(9-11-20)12-16(22)18-15-7-5-4-6-14(15)13(2)21/h4-7H,3,8-12H2,1-2H3,(H,18,22)/p+1
InChIKeyMIYLSDJNMHDHIQ-UHFFFAOYSA-O
MW334.40 g/mol
LogP0.18
Rot. Bonds5

About ethyl 4-[2-(2-acetylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate

ethyl 4-[2-(2-acetylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate (PubChem CID 8932316) has the molecular formula C17H24N3O4+ and a molecular weight of 334.40 g/mol. Its IUPAC name is ethyl 4-[2-(2-acetylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2-acetylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
PubChem CID8932316
Molecular FormulaC17H24N3O4+
Molecular Weight334.40 g/mol
Exact Mass334.18
IUPAC Nameethyl 4-[2-(2-acetylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CC(=O)Nc2ccccc2C(C)=O)CC1
InChIInChI=1S/C17H23N3O4/c1-3-24-17(23)20-10-8-19(9-11-20)12-16(22)18-15-7-5-4-6-14(15)13(2)21/h4-7H,3,8-12H2,1-2H3,(H,18,22)/p+1
InChIKeyMIYLSDJNMHDHIQ-UHFFFAOYSA-O
XLogP0.18
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-acetylphenyl)-2-piperidin-1-ium-1-ylacetamide
CID 8894869
2-[[2-(4-acetylpiperazin-1-ium-1-yl)acetyl]amino]-N-phenylbenzamide
CID 7833202
ethyl 4-[2-(2,4-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 2654232
ethyl 4-[2-(2,4-difluoroanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 2064227
ethyl 4-[3-(2-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 4745816
2-(4-acetylpiperazin-1-ium-1-yl)-N-(2-fluorophenyl)acetamide
CID 8904357
ethyl 4-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932092
ethyl 4-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932305
ethyl 4-[2-(3-iodoanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932278
2-(4-acetylpiperazin-1-ium-1-yl)-N-[2-[(2S)-butan-2-yl]phenyl]acetamide
CID 8904341
ethyl 4-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8931987
ethyl 4-[3-(2-methoxyanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 3822869

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-acetylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2-acetylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate (CID 8932316) is ethyl 4-[2-(2-acetylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2-acetylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2-acetylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+](CC(=O)Nc2ccccc2C(C)=O)CC1.
What is the InChIKey of ethyl 4-[2-(2-acetylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The InChIKey is MIYLSDJNMHDHIQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23N3O4/c1-3-24-17(23)20-10-8-19(9-11-20)12-16(22)18-15-7-5-4-6-14(15)13(2)21/h4-7H,3,8-12H2,1-2H3,(H,18,22)/p+1.
What are the key properties of ethyl 4-[2-(2-acetylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate?
ethyl 4-[2-(2-acetylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate has a molecular weight of 334.40 g/mol, XLogP of 0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-acetylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 8932316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).