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

C17H24BrN3O3 — CID 109003641

IUPACethyl 4-[[2-(3-bromo-4-methylanilino)-2-oxoethyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NCC(=O)Nc2ccc(C)c(Br)c2)CC1
InChIInChI=1S/C17H24BrN3O3/c1-3-24-17(23)21-8-6-13(7-9-21)19-11-16(22)20-14-5-4-12(2)15(18)10-14/h4-5,10,13,19H,3,6-9,11H2,1-2H3,(H,20,22)
InChIKeyUHJNXSJRTKWMIS-UHFFFAOYSA-N
MW398.30 g/mol
LogP2.91
Rot. Bonds5

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

ethyl 4-[[2-(3-bromo-4-methylanilino)-2-oxoethyl]amino]piperidine-1-carboxylate (PubChem CID 109003641) has the molecular formula C17H24BrN3O3 and a molecular weight of 398.30 g/mol. Its IUPAC name is ethyl 4-[[2-(3-bromo-4-methylanilino)-2-oxoethyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(3-bromo-4-methylanilino)-2-oxoethyl]amino]piperidine-1-carboxylate
PubChem CID109003641
Molecular FormulaC17H24BrN3O3
Molecular Weight398.30 g/mol
Exact Mass397.10
IUPAC Nameethyl 4-[[2-(3-bromo-4-methylanilino)-2-oxoethyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NCC(=O)Nc2ccc(C)c(Br)c2)CC1
InChIInChI=1S/C17H24BrN3O3/c1-3-24-17(23)21-8-6-13(7-9-21)19-11-16(22)20-14-5-4-12(2)15(18)10-14/h4-5,10,13,19H,3,6-9,11H2,1-2H3,(H,20,22)
InChIKeyUHJNXSJRTKWMIS-UHFFFAOYSA-N
XLogP2.91
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[2-(3-methylanilino)-2-oxoethyl]amino]piperidine-1-carboxylate
CID 109003606
ethyl 4-[[2-(4-acetamidoanilino)-2-oxoethyl]amino]piperidine-1-carboxylate
CID 109003659
ethyl 4-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]amino]piperidine-1-carboxylate
CID 109003652
N-(3-bromo-4-methylphenyl)-2-(cyclohexylamino)acetamide
CID 108993617
ethyl 4-[[2-(4-tert-butylanilino)-2-oxoethyl]amino]piperidine-1-carboxylate
CID 109003626
ethyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]piperidine-1-carboxylate
CID 109003675
ethyl 4-[[2-(4-bromo-3-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108531774
ethyl 4-[[2-(3-methoxyanilino)-2-oxoethyl]amino]piperidine-1-carboxylate
CID 109003643
ethyl 4-(3-bromo-4-fluoroanilino)piperidine-1-carboxylate
CID 115909453
ethyl N-[2-(3-bromo-4-methylanilino)-2-oxoethyl]carbamate
CID 112998523
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
N-(3-bromo-4-methylphenyl)-3-(cyclopentylamino)propanamide
CID 109013707

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3-bromo-4-methylanilino)-2-oxoethyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(3-bromo-4-methylanilino)-2-oxoethyl]amino]piperidine-1-carboxylate (CID 109003641) is ethyl 4-[[2-(3-bromo-4-methylanilino)-2-oxoethyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(3-bromo-4-methylanilino)-2-oxoethyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(3-bromo-4-methylanilino)-2-oxoethyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NCC(=O)Nc2ccc(C)c(Br)c2)CC1.
What is the InChIKey of ethyl 4-[[2-(3-bromo-4-methylanilino)-2-oxoethyl]amino]piperidine-1-carboxylate?
The InChIKey is UHJNXSJRTKWMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3O3/c1-3-24-17(23)21-8-6-13(7-9-21)19-11-16(22)20-14-5-4-12(2)15(18)10-14/h4-5,10,13,19H,3,6-9,11H2,1-2H3,(H,20,22).
What are the key properties of ethyl 4-[[2-(3-bromo-4-methylanilino)-2-oxoethyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-(3-bromo-4-methylanilino)-2-oxoethyl]amino]piperidine-1-carboxylate has a molecular weight of 398.30 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(3-bromo-4-methylanilino)-2-oxoethyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 109003641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).