ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-4-carboxylate

C18H25BrN2O3 — CID 1149617

IUPACethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCC(=O)Nc2ccc(Br)c(C)c2)CC1
InChIInChI=1S/C18H25BrN2O3/c1-3-24-18(23)14-6-9-21(10-7-14)11-8-17(22)20-15-4-5-16(19)13(2)12-15/h4-5,12,14H,3,6-11H2,1-2H3,(H,20,22)
InChIKeyKXZCIELTFRMJDA-UHFFFAOYSA-N
MW397.31 g/mol
LogP3.36
Rot. Bonds6

About ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-4-carboxylate

ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-4-carboxylate (PubChem CID 1149617) has the molecular formula C18H25BrN2O3 and a molecular weight of 397.31 g/mol. Its IUPAC name is ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-4-carboxylate
PubChem CID1149617
Molecular FormulaC18H25BrN2O3
Molecular Weight397.31 g/mol
Exact Mass396.10
IUPAC Nameethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCC(=O)Nc2ccc(Br)c(C)c2)CC1
InChIInChI=1S/C18H25BrN2O3/c1-3-24-18(23)14-6-9-21(10-7-14)11-8-17(22)20-15-4-5-16(19)13(2)12-15/h4-5,12,14H,3,6-11H2,1-2H3,(H,20,22)
InChIKeyKXZCIELTFRMJDA-UHFFFAOYSA-N
XLogP3.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-4-carboxylate (CID 1149617) is ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CCC(=O)Nc2ccc(Br)c(C)c2)CC1.
What is the InChIKey of ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-4-carboxylate?
The InChIKey is KXZCIELTFRMJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O3/c1-3-24-18(23)14-6-9-21(10-7-14)11-8-17(22)20-15-4-5-16(19)13(2)12-15/h4-5,12,14H,3,6-11H2,1-2H3,(H,20,22).
What are the key properties of ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-4-carboxylate?
ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-4-carboxylate has a molecular weight of 397.31 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-4-carboxylate is sourced from PubChem (CID 1149617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).