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

C17H26N3O3+ — CID 2654232

IUPACethyl 4-[2-(2,4-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CC(=O)Nc2ccc(C)cc2C)CC1
InChIInChI=1S/C17H25N3O3/c1-4-23-17(22)20-9-7-19(8-10-20)12-16(21)18-15-6-5-13(2)11-14(15)3/h5-6,11H,4,7-10,12H2,1-3H3,(H,18,21)/p+1
InChIKeySEERDRDRGQNQEJ-UHFFFAOYSA-O
MW320.41 g/mol
LogP0.60
Rot. Bonds4

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

ethyl 4-[2-(2,4-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate (PubChem CID 2654232) has the molecular formula C17H26N3O3+ and a molecular weight of 320.41 g/mol. Its IUPAC name is ethyl 4-[2-(2,4-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2,4-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
PubChem CID2654232
Molecular FormulaC17H26N3O3+
Molecular Weight320.41 g/mol
Exact Mass320.20
IUPAC Nameethyl 4-[2-(2,4-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CC(=O)Nc2ccc(C)cc2C)CC1
InChIInChI=1S/C17H25N3O3/c1-4-23-17(22)20-9-7-19(8-10-20)12-16(21)18-15-6-5-13(2)11-14(15)3/h5-6,11H,4,7-10,12H2,1-3H3,(H,18,21)/p+1
InChIKeySEERDRDRGQNQEJ-UHFFFAOYSA-O
XLogP0.60
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932092
2-(4-benzoylpiperazin-1-ium-1-yl)-N-(2,4-dimethylphenyl)acetamide
CID 9223547
ethyl 4-[2-(2,4-difluoroanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 2064227
N-(2,4-dimethylphenyl)-2-piperazine-1,4-diium-1-ylacetamide
CID 2409066
ethyl 4-[2-(2-acetylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932316
ethyl 4-[3-(2,4-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate
CID 108965347
N-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 8590909
ethyl 4-[(2,4-dimethylphenyl)carbamoylamino]piperidine-1-carboxylate
CID 3865225
ethyl 4-[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 9431101
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
ethyl 4-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]piperazine-1-carboxylate
CID 8932030

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,4-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2,4-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate (CID 2654232) is ethyl 4-[2-(2,4-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2,4-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2,4-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+](CC(=O)Nc2ccc(C)cc2C)CC1.
What is the InChIKey of ethyl 4-[2-(2,4-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The InChIKey is SEERDRDRGQNQEJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25N3O3/c1-4-23-17(22)20-9-7-19(8-10-20)12-16(21)18-15-6-5-13(2)11-14(15)3/h5-6,11H,4,7-10,12H2,1-3H3,(H,18,21)/p+1.
What are the key properties of ethyl 4-[2-(2,4-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate?
ethyl 4-[2-(2,4-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate has a molecular weight of 320.41 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2,4-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 2654232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).