ethyl 4-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate

C21H34N3O3+ — CID 8932305

IUPACethyl 4-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CC(=O)Nc2c(C(C)C)cccc2C(C)C)CC1
InChIInChI=1S/C21H33N3O3/c1-6-27-21(26)24-12-10-23(11-13-24)14-19(25)22-20-17(15(2)3)8-7-9-18(20)16(4)5/h7-9,15-16H,6,10-14H2,1-5H3,(H,22,25)/p+1
InChIKeyJESSOVMYAIDRHX-UHFFFAOYSA-O
MW376.52 g/mol
LogP2.23
Rot. Bonds6

About ethyl 4-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate

ethyl 4-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate (PubChem CID 8932305) has the molecular formula C21H34N3O3+ and a molecular weight of 376.52 g/mol. Its IUPAC name is ethyl 4-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
PubChem CID8932305
Molecular FormulaC21H34N3O3+
Molecular Weight376.52 g/mol
Exact Mass376.26
IUPAC Nameethyl 4-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CC(=O)Nc2c(C(C)C)cccc2C(C)C)CC1
InChIInChI=1S/C21H33N3O3/c1-6-27-21(26)24-12-10-23(11-13-24)14-19(25)22-20-17(15(2)3)8-7-9-18(20)16(4)5/h7-9,15-16H,6,10-14H2,1-5H3,(H,22,25)/p+1
InChIKeyJESSOVMYAIDRHX-UHFFFAOYSA-O
XLogP2.23
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethyl 4-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8931987
ethyl 4-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 2654222
ethyl 4-[2-(3-iodoanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932278
N-(2-methyl-6-propan-2-ylphenyl)-2-piperidin-1-ium-1-ylacetamide
CID 2652799
2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 2654094
ethyl 4-[2-(2-acetylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932316
ethyl 4-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8545250
N-(2,6-dimethylphenyl)-2-(4-propanoylpiperazin-1-ium-1-yl)acetamide
CID 9021414
ethyl 4-[2-(2,4-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 2654232
2-(4-methylpiperidin-1-ium-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 2655039
ethyl 4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932294
ethyl 4-[2-(2,4-difluoroanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 2064227

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate (CID 8932305) is ethyl 4-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+](CC(=O)Nc2c(C(C)C)cccc2C(C)C)CC1.
What is the InChIKey of ethyl 4-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The InChIKey is JESSOVMYAIDRHX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H33N3O3/c1-6-27-21(26)24-12-10-23(11-13-24)14-19(25)22-20-17(15(2)3)8-7-9-18(20)16(4)5/h7-9,15-16H,6,10-14H2,1-5H3,(H,22,25)/p+1.
What are the key properties of ethyl 4-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate?
ethyl 4-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate has a molecular weight of 376.52 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 8932305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).