tert-butyl 4-[4-bromo-2-(4,4-diethylcyclohexyl)phenyl]piperazine-1-carboxylate

C25H39BrN2O2 — CID 59769421

IUPACtert-butyl 4-[4-bromo-2-(4,4-diethylcyclohexyl)phenyl]piperazine-1-carboxylate
SMILESCCC1(CC)CCC(c2cc(Br)ccc2N2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C25H39BrN2O2/c1-6-25(7-2)12-10-19(11-13-25)21-18-20(26)8-9-22(21)27-14-16-28(17-15-27)23(29)30-24(3,4)5/h8-9,18-19H,6-7,10-17H2,1-5H3
InChIKeyGRRJTBZVNORQHO-UHFFFAOYSA-N
MW479.50 g/mol
LogP6.97
Rot. Bonds4

About tert-butyl 4-[4-bromo-2-(4,4-diethylcyclohexyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-bromo-2-(4,4-diethylcyclohexyl)phenyl]piperazine-1-carboxylate (PubChem CID 59769421) has the molecular formula C25H39BrN2O2 and a molecular weight of 479.50 g/mol. Its IUPAC name is tert-butyl 4-[4-bromo-2-(4,4-diethylcyclohexyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-bromo-2-(4,4-diethylcyclohexyl)phenyl]piperazine-1-carboxylate
PubChem CID59769421
Molecular FormulaC25H39BrN2O2
Molecular Weight479.50 g/mol
Exact Mass478.22
IUPAC Nametert-butyl 4-[4-bromo-2-(4,4-diethylcyclohexyl)phenyl]piperazine-1-carboxylate
SMILESCCC1(CC)CCC(c2cc(Br)ccc2N2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C25H39BrN2O2/c1-6-25(7-2)12-10-19(11-13-25)21-18-20(26)8-9-22(21)27-14-16-28(17-15-27)23(29)30-24(3,4)5/h8-9,18-19H,6-7,10-17H2,1-5H3
InChIKeyGRRJTBZVNORQHO-UHFFFAOYSA-N
XLogP6.97
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[4-bromo-2-(4,4-diethylcyclohexyl)phenyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[4-bromo-2-(4,4-dimethylcyclohexyl)phenyl]piperazine-1-carboxylate
CID 59769418
tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate
CID 164662475
tert-butyl 4-[2-(4,4-diethylcyclohexyl)-5-methoxy-4-morpholin-4-ylphenyl]piperazine-1-carboxylate
CID 59769456
tert-butyl (4R)-6-bromo-4-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 86337029
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-[4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]piperazine-1-carboxylate
CID 171661938
tert-butyl 4-[4-bromo-2-(tert-butylamino)phenyl]piperidine-1-carboxylate
CID 170437093
tert-butyl 4-[4-bromo-2-(7-methyloctan-4-yl)phenyl]piperazine-1-carboxylate
CID 71130412
tert-butyl 4-[1-(4-bromophenyl)cyclopropyl]piperazine-1-carboxylate
CID 155194530
tert-butyl 4-[4-(2-methoxyethoxy)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine-1-carboxylate
CID 58767857
tert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 59428430
tert-butyl 4-(4-bromo-1H-pyrrol-2-yl)piperazine-1-carboxylate
CID 175066226

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-bromo-2-(4,4-diethylcyclohexyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-bromo-2-(4,4-diethylcyclohexyl)phenyl]piperazine-1-carboxylate (CID 59769421) is tert-butyl 4-[4-bromo-2-(4,4-diethylcyclohexyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-bromo-2-(4,4-diethylcyclohexyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-bromo-2-(4,4-diethylcyclohexyl)phenyl]piperazine-1-carboxylate is CCC1(CC)CCC(c2cc(Br)ccc2N2CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-bromo-2-(4,4-diethylcyclohexyl)phenyl]piperazine-1-carboxylate?
The InChIKey is GRRJTBZVNORQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39BrN2O2/c1-6-25(7-2)12-10-19(11-13-25)21-18-20(26)8-9-22(21)27-14-16-28(17-15-27)23(29)30-24(3,4)5/h8-9,18-19H,6-7,10-17H2,1-5H3.
What are the key properties of tert-butyl 4-[4-bromo-2-(4,4-diethylcyclohexyl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-bromo-2-(4,4-diethylcyclohexyl)phenyl]piperazine-1-carboxylate has a molecular weight of 479.50 g/mol, XLogP of 6.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-bromo-2-(4,4-diethylcyclohexyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 59769421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).