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

C18H22BrN3O6 — CID 29461635

IUPACethyl 4-[2-[2-[(4-bromobenzoyl)amino]acetyl]oxyacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COC(=O)CNC(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C18H22BrN3O6/c1-2-27-18(26)22-9-7-21(8-10-22)15(23)12-28-16(24)11-20-17(25)13-3-5-14(19)6-4-13/h3-6H,2,7-12H2,1H3,(H,20,25)
InChIKeyVHZANKRYXDCVQZ-UHFFFAOYSA-N
MW456.29 g/mol
LogP1.02
Rot. Bonds6

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

ethyl 4-[2-[2-[(4-bromobenzoyl)amino]acetyl]oxyacetyl]piperazine-1-carboxylate (PubChem CID 29461635) has the molecular formula C18H22BrN3O6 and a molecular weight of 456.29 g/mol. Its IUPAC name is ethyl 4-[2-[2-[(4-bromobenzoyl)amino]acetyl]oxyacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-[(4-bromobenzoyl)amino]acetyl]oxyacetyl]piperazine-1-carboxylate
PubChem CID29461635
Molecular FormulaC18H22BrN3O6
Molecular Weight456.29 g/mol
Exact Mass455.07
IUPAC Nameethyl 4-[2-[2-[(4-bromobenzoyl)amino]acetyl]oxyacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COC(=O)CNC(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C18H22BrN3O6/c1-2-27-18(26)22-9-7-21(8-10-22)15(23)12-28-16(24)11-20-17(25)13-3-5-14(19)6-4-13/h3-6H,2,7-12H2,1H3,(H,20,25)
InChIKeyVHZANKRYXDCVQZ-UHFFFAOYSA-N
XLogP1.02
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.29
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[2-[2-[(4-methylbenzoyl)amino]acetyl]oxyacetyl]piperazine-1-carboxylate
CID 9114290
ethyl 4-[2-[2-[(3-methylbenzoyl)amino]acetyl]oxyacetyl]piperazine-1-carboxylate
CID 9363783
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 34370661
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 9364264
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 29154616
ethyl 4-[2-[2-[(2-ethoxybenzoyl)amino]acetyl]oxyacetyl]piperazine-1-carboxylate
CID 7807752
(2-oxo-2-piperidin-1-ylethyl) 2-[(3-bromobenzoyl)amino]acetate
CID 35661902
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[(4-phenylbenzoyl)amino]acetate
CID 2417351
(2-oxo-2-piperidin-1-ylethyl) 2-[(4-phenylbenzoyl)amino]acetate
CID 8921487
methyl 1-[2-[2-[(3-bromobenzoyl)amino]acetyl]oxyacetyl]piperidine-4-carboxylate
CID 46791831
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 9364173
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 42901502

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-[(4-bromobenzoyl)amino]acetyl]oxyacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[2-[(4-bromobenzoyl)amino]acetyl]oxyacetyl]piperazine-1-carboxylate (CID 29461635) is ethyl 4-[2-[2-[(4-bromobenzoyl)amino]acetyl]oxyacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-[(4-bromobenzoyl)amino]acetyl]oxyacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-[(4-bromobenzoyl)amino]acetyl]oxyacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)COC(=O)CNC(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of ethyl 4-[2-[2-[(4-bromobenzoyl)amino]acetyl]oxyacetyl]piperazine-1-carboxylate?
The InChIKey is VHZANKRYXDCVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O6/c1-2-27-18(26)22-9-7-21(8-10-22)15(23)12-28-16(24)11-20-17(25)13-3-5-14(19)6-4-13/h3-6H,2,7-12H2,1H3,(H,20,25).
What are the key properties of ethyl 4-[2-[2-[(4-bromobenzoyl)amino]acetyl]oxyacetyl]piperazine-1-carboxylate?
ethyl 4-[2-[2-[(4-bromobenzoyl)amino]acetyl]oxyacetyl]piperazine-1-carboxylate has a molecular weight of 456.29 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-[(4-bromobenzoyl)amino]acetyl]oxyacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 29461635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).