tert-butyl 3-[2-(2-bromo-4-chloroanilino)-2-oxoethyl]piperazine-1-carboxylate

C17H23BrClN3O3 — CID 66769790

IUPACtert-butyl 3-[2-(2-bromo-4-chloroanilino)-2-oxoethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(CC(=O)Nc2ccc(Cl)cc2Br)C1
InChIInChI=1S/C17H23BrClN3O3/c1-17(2,3)25-16(24)22-7-6-20-12(10-22)9-15(23)21-14-5-4-11(19)8-13(14)18/h4-5,8,12,20H,6-7,9-10H2,1-3H3,(H,21,23)
InChIKeyBZUZXNJHHHGQLW-UHFFFAOYSA-N
MW432.75 g/mol
LogP3.64
Rot. Bonds3

About tert-butyl 3-[2-(2-bromo-4-chloroanilino)-2-oxoethyl]piperazine-1-carboxylate

tert-butyl 3-[2-(2-bromo-4-chloroanilino)-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 66769790) has the molecular formula C17H23BrClN3O3 and a molecular weight of 432.75 g/mol. Its IUPAC name is tert-butyl 3-[2-(2-bromo-4-chloroanilino)-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(2-bromo-4-chloroanilino)-2-oxoethyl]piperazine-1-carboxylate
PubChem CID66769790
Molecular FormulaC17H23BrClN3O3
Molecular Weight432.75 g/mol
Exact Mass431.06
IUPAC Nametert-butyl 3-[2-(2-bromo-4-chloroanilino)-2-oxoethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(CC(=O)Nc2ccc(Cl)cc2Br)C1
InChIInChI=1S/C17H23BrClN3O3/c1-17(2,3)25-16(24)22-7-6-20-12(10-22)9-15(23)21-14-5-4-11(19)8-13(14)18/h4-5,8,12,20H,6-7,9-10H2,1-3H3,(H,21,23)
InChIKeyBZUZXNJHHHGQLW-UHFFFAOYSA-N
XLogP3.64
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.75
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[2-(2-bromoanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 58284918
3-[2-(2-bromo-4-chloroanilino)-2-oxoethyl]piperazine-1-carboxylic acid
CID 67460239
4-bromo-3-chloro-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methylamino]benzoic acid
CID 155684227
tert-butyl 3-(2-methylprop-2-enyl)piperazine-1-carboxylate
CID 176939396
tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate
CID 53407692
tert-butyl (3R)-3-[[3-bromo-6-(cyclopropanecarbonylamino)-2-pyridinyl]oxymethyl]piperazine-1-carboxylate
CID 177261992
tert-butyl 3-[(6-bromo-3-fluoro-2-pyridinyl)methoxymethyl]piperazine-1-carboxylate
CID 175497460
tert-butyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperazine-1-carboxylate
CID 139034686
tert-butyl 3-[(2-bromo-4-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84554272
tert-butyl (3R)-3-[2-(3-fluoro-6-methoxycarbonyl-2-pyridinyl)ethyl]piperazine-1-carboxylate
CID 177274300
4-bromo-3-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]-6-(2-propan-2-ylanilino)benzoic acid
CID 166870488
N-(2-bromo-5-chlorophenyl)-2-pyrrolidin-2-ylacetamide
CID 81270551

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(2-bromo-4-chloroanilino)-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(2-bromo-4-chloroanilino)-2-oxoethyl]piperazine-1-carboxylate (CID 66769790) is tert-butyl 3-[2-(2-bromo-4-chloroanilino)-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(2-bromo-4-chloroanilino)-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(2-bromo-4-chloroanilino)-2-oxoethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNC(CC(=O)Nc2ccc(Cl)cc2Br)C1.
What is the InChIKey of tert-butyl 3-[2-(2-bromo-4-chloroanilino)-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is BZUZXNJHHHGQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrClN3O3/c1-17(2,3)25-16(24)22-7-6-20-12(10-22)9-15(23)21-14-5-4-11(19)8-13(14)18/h4-5,8,12,20H,6-7,9-10H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl 3-[2-(2-bromo-4-chloroanilino)-2-oxoethyl]piperazine-1-carboxylate?
tert-butyl 3-[2-(2-bromo-4-chloroanilino)-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 432.75 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(2-bromo-4-chloroanilino)-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 66769790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).