ethyl 4-[2-[(4-bromobenzoyl)amino]acetyl]piperazine-1-carboxylate

C16H20BrN3O4 — CID 2977601

IUPACethyl 4-[2-[(4-bromobenzoyl)amino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CNC(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C16H20BrN3O4/c1-2-24-16(23)20-9-7-19(8-10-20)14(21)11-18-15(22)12-3-5-13(17)6-4-12/h3-6H,2,7-11H2,1H3,(H,18,22)
InChIKeyHOZDHQVPINSBBH-UHFFFAOYSA-N
MW398.26 g/mol
LogP1.48
Rot. Bonds4

About ethyl 4-[2-[(4-bromobenzoyl)amino]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[(4-bromobenzoyl)amino]acetyl]piperazine-1-carboxylate (PubChem CID 2977601) has the molecular formula C16H20BrN3O4 and a molecular weight of 398.26 g/mol. Its IUPAC name is ethyl 4-[2-[(4-bromobenzoyl)amino]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(4-bromobenzoyl)amino]acetyl]piperazine-1-carboxylate
PubChem CID2977601
Molecular FormulaC16H20BrN3O4
Molecular Weight398.26 g/mol
Exact Mass397.06
IUPAC Nameethyl 4-[2-[(4-bromobenzoyl)amino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CNC(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C16H20BrN3O4/c1-2-24-16(23)20-9-7-19(8-10-20)14(21)11-18-15(22)12-3-5-13(17)6-4-12/h3-6H,2,7-11H2,1H3,(H,18,22)
InChIKeyHOZDHQVPINSBBH-UHFFFAOYSA-N
XLogP1.48
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(4-bromobenzoyl)amino]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(4-bromobenzoyl)amino]acetyl]piperazine-1-carboxylate (CID 2977601) is ethyl 4-[2-[(4-bromobenzoyl)amino]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(4-bromobenzoyl)amino]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(4-bromobenzoyl)amino]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CNC(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of ethyl 4-[2-[(4-bromobenzoyl)amino]acetyl]piperazine-1-carboxylate?
The InChIKey is HOZDHQVPINSBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O4/c1-2-24-16(23)20-9-7-19(8-10-20)14(21)11-18-15(22)12-3-5-13(17)6-4-12/h3-6H,2,7-11H2,1H3,(H,18,22).
What are the key properties of ethyl 4-[2-[(4-bromobenzoyl)amino]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[(4-bromobenzoyl)amino]acetyl]piperazine-1-carboxylate has a molecular weight of 398.26 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(4-bromobenzoyl)amino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 2977601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).