ethyl 2-[4-[(4-bromo-2-methylphenyl)carbamoyl]piperazin-1-yl]acetate

C16H22BrN3O3 — CID 3721507

IUPACethyl 2-[4-[(4-bromo-2-methylphenyl)carbamoyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(C(=O)Nc2ccc(Br)cc2C)CC1
InChIInChI=1S/C16H22BrN3O3/c1-3-23-15(21)11-19-6-8-20(9-7-19)16(22)18-14-5-4-13(17)10-12(14)2/h4-5,10H,3,6-9,11H2,1-2H3,(H,18,22)
InChIKeyWGWLVDGFYLOFFB-UHFFFAOYSA-N
MW384.27 g/mol
LogP2.47
Rot. Bonds4

About ethyl 2-[4-[(4-bromo-2-methylphenyl)carbamoyl]piperazin-1-yl]acetate

ethyl 2-[4-[(4-bromo-2-methylphenyl)carbamoyl]piperazin-1-yl]acetate (PubChem CID 3721507) has the molecular formula C16H22BrN3O3 and a molecular weight of 384.27 g/mol. Its IUPAC name is ethyl 2-[4-[(4-bromo-2-methylphenyl)carbamoyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(4-bromo-2-methylphenyl)carbamoyl]piperazin-1-yl]acetate
PubChem CID3721507
Molecular FormulaC16H22BrN3O3
Molecular Weight384.27 g/mol
Exact Mass383.08
IUPAC Nameethyl 2-[4-[(4-bromo-2-methylphenyl)carbamoyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(C(=O)Nc2ccc(Br)cc2C)CC1
InChIInChI=1S/C16H22BrN3O3/c1-3-23-15(21)11-19-6-8-20(9-7-19)16(22)18-14-5-4-13(17)10-12(14)2/h4-5,10H,3,6-9,11H2,1-2H3,(H,18,22)
InChIKeyWGWLVDGFYLOFFB-UHFFFAOYSA-N
XLogP2.47
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-[(2,4,5-trimethylphenyl)carbamoyl]piperazin-1-yl]acetate
CID 3262647
N-(4-bromo-2-methylphenyl)-4-formylpiperazine-1-carboxamide
CID 23848858
N-(4-bromo-2-methylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide
CID 18086253
ethyl 2-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]acetate
CID 3702390
(3S,5S)-N-(4-bromo-2-methylphenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 51945173
N-(4-bromo-2-methylphenyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108960985
N-(4-bromo-2-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944464
ethyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]piperidine-1-carboxylate
CID 109003675
N-(4-bromo-2-methylphenyl)-4-(5-methyl-1,2-oxazol-3-yl)piperazine-1-carboxamide
CID 113114627
2-[4-[(2-bromo-4-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid
CID 61182202
N-(4-bromo-2-methylphenyl)-2-(4-phenylpiperazin-1-yl)acetamide
CID 5007859
ethyl 4-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]piperazine-1-carboxylate
CID 8932030

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(4-bromo-2-methylphenyl)carbamoyl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[(4-bromo-2-methylphenyl)carbamoyl]piperazin-1-yl]acetate (CID 3721507) is ethyl 2-[4-[(4-bromo-2-methylphenyl)carbamoyl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(4-bromo-2-methylphenyl)carbamoyl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(4-bromo-2-methylphenyl)carbamoyl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(C(=O)Nc2ccc(Br)cc2C)CC1.
What is the InChIKey of ethyl 2-[4-[(4-bromo-2-methylphenyl)carbamoyl]piperazin-1-yl]acetate?
The InChIKey is WGWLVDGFYLOFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O3/c1-3-23-15(21)11-19-6-8-20(9-7-19)16(22)18-14-5-4-13(17)10-12(14)2/h4-5,10H,3,6-9,11H2,1-2H3,(H,18,22).
What are the key properties of ethyl 2-[4-[(4-bromo-2-methylphenyl)carbamoyl]piperazin-1-yl]acetate?
ethyl 2-[4-[(4-bromo-2-methylphenyl)carbamoyl]piperazin-1-yl]acetate has a molecular weight of 384.27 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(4-bromo-2-methylphenyl)carbamoyl]piperazin-1-yl]acetate is sourced from PubChem (CID 3721507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).