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

C16H22BrN3O3 — CID 1149587

IUPACethyl 4-[3-(4-bromoanilino)-3-oxopropyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCC(=O)Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C16H22BrN3O3/c1-2-23-16(22)20-11-9-19(10-12-20)8-7-15(21)18-14-5-3-13(17)4-6-14/h3-6H,2,7-12H2,1H3,(H,18,21)
InChIKeyBCALQUIAKYQNTC-UHFFFAOYSA-N
MW384.27 g/mol
LogP2.55
Rot. Bonds5

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

ethyl 4-[3-(4-bromoanilino)-3-oxopropyl]piperazine-1-carboxylate (PubChem CID 1149587) has the molecular formula C16H22BrN3O3 and a molecular weight of 384.27 g/mol. Its IUPAC name is ethyl 4-[3-(4-bromoanilino)-3-oxopropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(4-bromoanilino)-3-oxopropyl]piperazine-1-carboxylate
PubChem CID1149587
Molecular FormulaC16H22BrN3O3
Molecular Weight384.27 g/mol
Exact Mass383.08
IUPAC Nameethyl 4-[3-(4-bromoanilino)-3-oxopropyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCC(=O)Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C16H22BrN3O3/c1-2-23-16(22)20-11-9-19(10-12-20)8-7-15(21)18-14-5-3-13(17)4-6-14/h3-6H,2,7-12H2,1H3,(H,18,21)
InChIKeyBCALQUIAKYQNTC-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-(4-bromoanilino)-3-oxopropyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(4-bromoanilino)-3-oxopropyl]piperazine-1-carboxylate (CID 1149587) is ethyl 4-[3-(4-bromoanilino)-3-oxopropyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(4-bromoanilino)-3-oxopropyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(4-bromoanilino)-3-oxopropyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CCC(=O)Nc2ccc(Br)cc2)CC1.
What is the InChIKey of ethyl 4-[3-(4-bromoanilino)-3-oxopropyl]piperazine-1-carboxylate?
The InChIKey is BCALQUIAKYQNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O3/c1-2-23-16(22)20-11-9-19(10-12-20)8-7-15(21)18-14-5-3-13(17)4-6-14/h3-6H,2,7-12H2,1H3,(H,18,21).
What are the key properties of ethyl 4-[3-(4-bromoanilino)-3-oxopropyl]piperazine-1-carboxylate?
ethyl 4-[3-(4-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-(4-bromoanilino)-3-oxopropyl]piperazine-1-carboxylate is sourced from PubChem (CID 1149587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).