ethyl 4-[[2-(4-bromo-3-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate

C17H22BrN3O4 — CID 108531774

IUPACethyl 4-[[2-(4-bromo-3-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C(=O)Nc2ccc(Br)c(C)c2)CC1
InChIInChI=1S/C17H22BrN3O4/c1-3-25-17(24)21-8-6-12(7-9-21)19-15(22)16(23)20-13-4-5-14(18)11(2)10-13/h4-5,10,12H,3,6-9H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyIDMYPOXZOUJAME-UHFFFAOYSA-N
MW412.28 g/mol
LogP2.43
Rot. Bonds3

About ethyl 4-[[2-(4-bromo-3-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-(4-bromo-3-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate (PubChem CID 108531774) has the molecular formula C17H22BrN3O4 and a molecular weight of 412.28 g/mol. Its IUPAC name is ethyl 4-[[2-(4-bromo-3-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-bromo-3-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
PubChem CID108531774
Molecular FormulaC17H22BrN3O4
Molecular Weight412.28 g/mol
Exact Mass411.08
IUPAC Nameethyl 4-[[2-(4-bromo-3-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C(=O)Nc2ccc(Br)c(C)c2)CC1
InChIInChI=1S/C17H22BrN3O4/c1-3-25-17(24)21-8-6-12(7-9-21)19-15(22)16(23)20-13-4-5-14(18)11(2)10-13/h4-5,10,12H,3,6-9H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyIDMYPOXZOUJAME-UHFFFAOYSA-N
XLogP2.43
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[2-(2-bromo-4-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108531772
ethyl 4-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108531047
ethyl 4-[[2-(3-bromo-4-methylanilino)-2-oxoethyl]amino]piperidine-1-carboxylate
CID 109003641
ethyl 4-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108524123
ethyl 4-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108522111
ethyl 4-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 4755803
ethyl 4-[(4-chloro-3-methoxycarbonylphenyl)carbamoylamino]piperidine-1-carboxylate
CID 47040600
ethyl 4-(3-bromo-4-fluoroanilino)piperidine-1-carboxylate
CID 115909453
N-[1-[2-(4-bromo-3-methylanilino)-2-oxoethyl]piperidin-4-yl]cyclopropanecarboxamide
CID 37466938
ethyl 4-[[2-(4-acetamidoanilino)acetyl]amino]piperidine-1-carboxylate
CID 109003769
N'-(4-bromo-3-methylphenyl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)oxamide
CID 7282568
N'-(4-bromo-3-methylphenyl)-N-(4-ethoxyphenyl)oxamide
CID 108514525

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-bromo-3-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(4-bromo-3-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate (CID 108531774) is ethyl 4-[[2-(4-bromo-3-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(4-bromo-3-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(4-bromo-3-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)C(=O)Nc2ccc(Br)c(C)c2)CC1.
What is the InChIKey of ethyl 4-[[2-(4-bromo-3-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate?
The InChIKey is IDMYPOXZOUJAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O4/c1-3-25-17(24)21-8-6-12(7-9-21)19-15(22)16(23)20-13-4-5-14(18)11(2)10-13/h4-5,10,12H,3,6-9H2,1-2H3,(H,19,22)(H,20,23).
What are the key properties of ethyl 4-[[2-(4-bromo-3-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-(4-bromo-3-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate has a molecular weight of 412.28 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-bromo-3-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 108531774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).