ethyl 4-[2-(3-bromo-4-methylanilino)-2-oxoethyl]piperazine-1-carboxylate;hydrochloride

C16H23BrClN3O3 — CID 6602697

IUPACethyl 4-[2-(3-bromo-4-methylanilino)-2-oxoethyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(CC(=O)Nc2ccc(C)c(Br)c2)CC1.Cl
InChIInChI=1S/C16H22BrN3O3.ClH/c1-3-23-16(22)20-8-6-19(7-9-20)11-15(21)18-13-5-4-12(2)14(17)10-13;/h4-5,10H,3,6-9,11H2,1-2H3,(H,18,21);1H
InChIKeyUYDHVGARWDXJPT-UHFFFAOYSA-N
MW420.74 g/mol
LogP2.89
Rot. Bonds4

About ethyl 4-[2-(3-bromo-4-methylanilino)-2-oxoethyl]piperazine-1-carboxylate;hydrochloride

ethyl 4-[2-(3-bromo-4-methylanilino)-2-oxoethyl]piperazine-1-carboxylate;hydrochloride (PubChem CID 6602697) has the molecular formula C16H23BrClN3O3 and a molecular weight of 420.74 g/mol. Its IUPAC name is ethyl 4-[2-(3-bromo-4-methylanilino)-2-oxoethyl]piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[2-(3-bromo-4-methylanilino)-2-oxoethyl]piperazine-1-carboxylate;hydrochloride
PubChem CID6602697
Molecular FormulaC16H23BrClN3O3
Molecular Weight420.74 g/mol
Exact Mass419.06
IUPAC Nameethyl 4-[2-(3-bromo-4-methylanilino)-2-oxoethyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(CC(=O)Nc2ccc(C)c(Br)c2)CC1.Cl
InChIInChI=1S/C16H22BrN3O3.ClH/c1-3-23-16(22)20-8-6-19(7-9-20)11-15(21)18-13-5-4-12(2)14(17)10-13;/h4-5,10H,3,6-9,11H2,1-2H3,(H,18,21);1H
InChIKeyUYDHVGARWDXJPT-UHFFFAOYSA-N
XLogP2.89
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.74
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3-bromo-4-methylanilino)-2-oxoethyl]piperazine-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[2-(3-bromo-4-methylanilino)-2-oxoethyl]piperazine-1-carboxylate;hydrochloride (CID 6602697) is ethyl 4-[2-(3-bromo-4-methylanilino)-2-oxoethyl]piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[2-(3-bromo-4-methylanilino)-2-oxoethyl]piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[2-(3-bromo-4-methylanilino)-2-oxoethyl]piperazine-1-carboxylate;hydrochloride is CCOC(=O)N1CCN(CC(=O)Nc2ccc(C)c(Br)c2)CC1.Cl.
What is the InChIKey of ethyl 4-[2-(3-bromo-4-methylanilino)-2-oxoethyl]piperazine-1-carboxylate;hydrochloride?
The InChIKey is UYDHVGARWDXJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O3.ClH/c1-3-23-16(22)20-8-6-19(7-9-20)11-15(21)18-13-5-4-12(2)14(17)10-13;/h4-5,10H,3,6-9,11H2,1-2H3,(H,18,21);1H.
What are the key properties of ethyl 4-[2-(3-bromo-4-methylanilino)-2-oxoethyl]piperazine-1-carboxylate;hydrochloride?
ethyl 4-[2-(3-bromo-4-methylanilino)-2-oxoethyl]piperazine-1-carboxylate;hydrochloride has a molecular weight of 420.74 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 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]piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 6602697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).