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

C17H25BrClN3O3 — CID 6603420

IUPACethyl 4-[3-(3-bromo-4-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(CCC(=O)Nc2ccc(C)c(Br)c2)CC1.Cl
InChIInChI=1S/C17H24BrN3O3.ClH/c1-3-24-17(23)21-10-8-20(9-11-21)7-6-16(22)19-14-5-4-13(2)15(18)12-14;/h4-5,12H,3,6-11H2,1-2H3,(H,19,22);1H
InChIKeyZTMCBMMUOQZHKG-UHFFFAOYSA-N
MW434.76 g/mol
LogP3.28
Rot. Bonds5

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

ethyl 4-[3-(3-bromo-4-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride (PubChem CID 6603420) has the molecular formula C17H25BrClN3O3 and a molecular weight of 434.76 g/mol. Its IUPAC name is ethyl 4-[3-(3-bromo-4-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[3-(3-bromo-4-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride
PubChem CID6603420
Molecular FormulaC17H25BrClN3O3
Molecular Weight434.76 g/mol
Exact Mass433.08
IUPAC Nameethyl 4-[3-(3-bromo-4-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(CCC(=O)Nc2ccc(C)c(Br)c2)CC1.Cl
InChIInChI=1S/C17H24BrN3O3.ClH/c1-3-24-17(23)21-10-8-20(9-11-21)7-6-16(22)19-14-5-4-13(2)15(18)12-14;/h4-5,12H,3,6-11H2,1-2H3,(H,19,22);1H
InChIKeyZTMCBMMUOQZHKG-UHFFFAOYSA-N
XLogP3.28
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.76
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3-bromo-4-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[3-(3-bromo-4-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride (CID 6603420) is ethyl 4-[3-(3-bromo-4-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[3-(3-bromo-4-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[3-(3-bromo-4-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride is CCOC(=O)N1CCN(CCC(=O)Nc2ccc(C)c(Br)c2)CC1.Cl.
What is the InChIKey of ethyl 4-[3-(3-bromo-4-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride?
The InChIKey is ZTMCBMMUOQZHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3O3.ClH/c1-3-24-17(23)21-10-8-20(9-11-21)7-6-16(22)19-14-5-4-13(2)15(18)12-14;/h4-5,12H,3,6-11H2,1-2H3,(H,19,22);1H.
What are the key properties of ethyl 4-[3-(3-bromo-4-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride?
ethyl 4-[3-(3-bromo-4-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride has a molecular weight of 434.76 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3-bromo-4-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 6603420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).