tert-butyl 4-[3-(4-bromo-N-(4-bromophenyl)anilino)-2-hydroxypropyl]piperazine-1-carboxylate

C24H31Br2N3O3 — CID 142425575

IUPACtert-butyl 4-[3-(4-bromo-N-(4-bromophenyl)anilino)-2-hydroxypropyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(O)CN(c2ccc(Br)cc2)c2ccc(Br)cc2)CC1
InChIInChI=1S/C24H31Br2N3O3/c1-24(2,3)32-23(31)28-14-12-27(13-15-28)16-22(30)17-29(20-8-4-18(25)5-9-20)21-10-6-19(26)7-11-21/h4-11,22,30H,12-17H2,1-3H3
InChIKeyVNNARKMXSNVTAF-UHFFFAOYSA-N
MW569.34 g/mol
LogP5.26
Rot. Bonds6

About tert-butyl 4-[3-(4-bromo-N-(4-bromophenyl)anilino)-2-hydroxypropyl]piperazine-1-carboxylate

tert-butyl 4-[3-(4-bromo-N-(4-bromophenyl)anilino)-2-hydroxypropyl]piperazine-1-carboxylate (PubChem CID 142425575) has the molecular formula C24H31Br2N3O3 and a molecular weight of 569.34 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-bromo-N-(4-bromophenyl)anilino)-2-hydroxypropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-bromo-N-(4-bromophenyl)anilino)-2-hydroxypropyl]piperazine-1-carboxylate
PubChem CID142425575
Molecular FormulaC24H31Br2N3O3
Molecular Weight569.34 g/mol
Exact Mass567.07
IUPAC Nametert-butyl 4-[3-(4-bromo-N-(4-bromophenyl)anilino)-2-hydroxypropyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(O)CN(c2ccc(Br)cc2)c2ccc(Br)cc2)CC1
InChIInChI=1S/C24H31Br2N3O3/c1-24(2,3)32-23(31)28-14-12-27(13-15-28)16-22(30)17-29(20-8-4-18(25)5-9-20)21-10-6-19(26)7-11-21/h4-11,22,30H,12-17H2,1-3H3
InChIKeyVNNARKMXSNVTAF-UHFFFAOYSA-N
XLogP5.26
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.34
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[(2S)-2-hydroxybutyl]piperazine-1-carboxylate
CID 124576249
tert-butyl 4-[(2R)-3-chloro-2-hydroxypropyl]piperazine-1-carboxylate
CID 66954028
tert-butyl 4-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]piperazine-1-carboxylate
CID 95635851
tert-butyl 4-(4-amino-2-hydroxybutyl)piperazine-1-carboxylate
CID 82276947
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-[(1S)-2-amino-1-(4-bromophenyl)ethyl]piperazine-1-carboxylate
CID 28703969
tert-butyl 4-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboxylate
CID 102417588
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158968618
tert-butyl 4-[[1-(4-bromophenyl)cyclobutyl]methyl]piperazine-1-carboxylate
CID 156501542
tert-butyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 53350324
tert-butyl 4-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 56771178
tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 178151027

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-bromo-N-(4-bromophenyl)anilino)-2-hydroxypropyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-bromo-N-(4-bromophenyl)anilino)-2-hydroxypropyl]piperazine-1-carboxylate (CID 142425575) is tert-butyl 4-[3-(4-bromo-N-(4-bromophenyl)anilino)-2-hydroxypropyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-bromo-N-(4-bromophenyl)anilino)-2-hydroxypropyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-bromo-N-(4-bromophenyl)anilino)-2-hydroxypropyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC(O)CN(c2ccc(Br)cc2)c2ccc(Br)cc2)CC1.
What is the InChIKey of tert-butyl 4-[3-(4-bromo-N-(4-bromophenyl)anilino)-2-hydroxypropyl]piperazine-1-carboxylate?
The InChIKey is VNNARKMXSNVTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Br2N3O3/c1-24(2,3)32-23(31)28-14-12-27(13-15-28)16-22(30)17-29(20-8-4-18(25)5-9-20)21-10-6-19(26)7-11-21/h4-11,22,30H,12-17H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(4-bromo-N-(4-bromophenyl)anilino)-2-hydroxypropyl]piperazine-1-carboxylate?
tert-butyl 4-[3-(4-bromo-N-(4-bromophenyl)anilino)-2-hydroxypropyl]piperazine-1-carboxylate has a molecular weight of 569.34 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-bromo-N-(4-bromophenyl)anilino)-2-hydroxypropyl]piperazine-1-carboxylate is sourced from PubChem (CID 142425575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).