ethyl 4-[3-(3-bromoanilino)-3-oxopropyl]piperazine-1-carboxylate

C16H22BrN3O3 — CID 598582

IUPACethyl 4-[3-(3-bromoanilino)-3-oxopropyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCC(=O)Nc2cccc(Br)c2)CC1
InChIInChI=1S/C16H22BrN3O3/c1-2-23-16(22)20-10-8-19(9-11-20)7-6-15(21)18-14-5-3-4-13(17)12-14/h3-5,12H,2,6-11H2,1H3,(H,18,21)
InChIKeyLSZFDOVWASJLSQ-UHFFFAOYSA-N
MW384.27 g/mol
LogP2.55
Rot. Bonds5

About ethyl 4-[3-(3-bromoanilino)-3-oxopropyl]piperazine-1-carboxylate

ethyl 4-[3-(3-bromoanilino)-3-oxopropyl]piperazine-1-carboxylate (PubChem CID 598582) has the molecular formula C16H22BrN3O3 and a molecular weight of 384.27 g/mol. Its IUPAC name is ethyl 4-[3-(3-bromoanilino)-3-oxopropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(3-bromoanilino)-3-oxopropyl]piperazine-1-carboxylate
PubChem CID598582
Molecular FormulaC16H22BrN3O3
Molecular Weight384.27 g/mol
Exact Mass383.08
IUPAC Nameethyl 4-[3-(3-bromoanilino)-3-oxopropyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCC(=O)Nc2cccc(Br)c2)CC1
InChIInChI=1S/C16H22BrN3O3/c1-2-23-16(22)20-10-8-19(9-11-20)7-6-15(21)18-14-5-3-4-13(17)12-14/h3-5,12H,2,6-11H2,1H3,(H,18,21)
InChIKeyLSZFDOVWASJLSQ-UHFFFAOYSA-N
XLogP2.55
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 52.55
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-bromoanilino)-3-oxopropyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(3-bromoanilino)-3-oxopropyl]piperazine-1-carboxylate (CID 598582) is ethyl 4-[3-(3-bromoanilino)-3-oxopropyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(3-bromoanilino)-3-oxopropyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(3-bromoanilino)-3-oxopropyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CCC(=O)Nc2cccc(Br)c2)CC1.
What is the InChIKey of ethyl 4-[3-(3-bromoanilino)-3-oxopropyl]piperazine-1-carboxylate?
The InChIKey is LSZFDOVWASJLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O3/c1-2-23-16(22)20-10-8-19(9-11-20)7-6-15(21)18-14-5-3-4-13(17)12-14/h3-5,12H,2,6-11H2,1H3,(H,18,21).
What are the key properties of ethyl 4-[3-(3-bromoanilino)-3-oxopropyl]piperazine-1-carboxylate?
ethyl 4-[3-(3-bromoanilino)-3-oxopropyl]piperazine-1-carboxylate has a molecular weight of 384.27 g/mol, XLogP of 2.55, 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-bromoanilino)-3-oxopropyl]piperazine-1-carboxylate is sourced from PubChem (CID 598582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).