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

C21H22BrN3O4 — CID 2919712

IUPACethyl 4-[2-[(4-bromobenzoyl)amino]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C21H22BrN3O4/c1-2-29-21(28)25-13-11-24(12-14-25)20(27)17-5-3-4-6-18(17)23-19(26)15-7-9-16(22)10-8-15/h3-10H,2,11-14H2,1H3,(H,23,26)
InChIKeySCWWKPRZKWYTPZ-UHFFFAOYSA-N
MW460.33 g/mol
LogP3.62
Rot. Bonds4

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

ethyl 4-[2-[(4-bromobenzoyl)amino]benzoyl]piperazine-1-carboxylate (PubChem CID 2919712) has the molecular formula C21H22BrN3O4 and a molecular weight of 460.33 g/mol. Its IUPAC name is ethyl 4-[2-[(4-bromobenzoyl)amino]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(4-bromobenzoyl)amino]benzoyl]piperazine-1-carboxylate
PubChem CID2919712
Molecular FormulaC21H22BrN3O4
Molecular Weight460.33 g/mol
Exact Mass459.08
IUPAC Nameethyl 4-[2-[(4-bromobenzoyl)amino]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C21H22BrN3O4/c1-2-29-21(28)25-13-11-24(12-14-25)20(27)17-5-3-4-6-18(17)23-19(26)15-7-9-16(22)10-8-15/h3-10H,2,11-14H2,1H3,(H,23,26)
InChIKeySCWWKPRZKWYTPZ-UHFFFAOYSA-N
XLogP3.62
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 53.62
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]benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(4-bromobenzoyl)amino]benzoyl]piperazine-1-carboxylate (CID 2919712) is ethyl 4-[2-[(4-bromobenzoyl)amino]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(4-bromobenzoyl)amino]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(4-bromobenzoyl)amino]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of ethyl 4-[2-[(4-bromobenzoyl)amino]benzoyl]piperazine-1-carboxylate?
The InChIKey is SCWWKPRZKWYTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O4/c1-2-29-21(28)25-13-11-24(12-14-25)20(27)17-5-3-4-6-18(17)23-19(26)15-7-9-16(22)10-8-15/h3-10H,2,11-14H2,1H3,(H,23,26).
What are the key properties of ethyl 4-[2-[(4-bromobenzoyl)amino]benzoyl]piperazine-1-carboxylate?
ethyl 4-[2-[(4-bromobenzoyl)amino]benzoyl]piperazine-1-carboxylate has a molecular weight of 460.33 g/mol, XLogP of 3.62, 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]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 2919712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).