3-[4-(4-bromophenyl)piperazin-1-yl]-2,2,4,4-tetramethyl-1-phenylcyclobutan-1-ol

C24H31BrN2O — CID 54100341

IUPAC3-[4-(4-bromophenyl)piperazin-1-yl]-2,2,4,4-tetramethyl-1-phenylcyclobutan-1-ol
SMILESCC1(C)C(N2CCN(c3ccc(Br)cc3)CC2)C(C)(C)C1(O)c1ccccc1
InChIInChI=1S/C24H31BrN2O/c1-22(2)21(23(3,4)24(22,28)18-8-6-5-7-9-18)27-16-14-26(15-17-27)20-12-10-19(25)11-13-20/h5-13,21,28H,14-17H2,1-4H3
InChIKeyNACGZDWBKPUVOB-UHFFFAOYSA-N
MW443.43 g/mol
LogP4.89
Rot. Bonds3

About 3-[4-(4-bromophenyl)piperazin-1-yl]-2,2,4,4-tetramethyl-1-phenylcyclobutan-1-ol

3-[4-(4-bromophenyl)piperazin-1-yl]-2,2,4,4-tetramethyl-1-phenylcyclobutan-1-ol (PubChem CID 54100341) has the molecular formula C24H31BrN2O and a molecular weight of 443.43 g/mol. Its IUPAC name is 3-[4-(4-bromophenyl)piperazin-1-yl]-2,2,4,4-tetramethyl-1-phenylcyclobutan-1-ol.

Molecular Properties

Compound Name3-[4-(4-bromophenyl)piperazin-1-yl]-2,2,4,4-tetramethyl-1-phenylcyclobutan-1-ol
PubChem CID54100341
Molecular FormulaC24H31BrN2O
Molecular Weight443.43 g/mol
Exact Mass442.16
IUPAC Name3-[4-(4-bromophenyl)piperazin-1-yl]-2,2,4,4-tetramethyl-1-phenylcyclobutan-1-ol
SMILESCC1(C)C(N2CCN(c3ccc(Br)cc3)CC2)C(C)(C)C1(O)c1ccccc1
InChIInChI=1S/C24H31BrN2O/c1-22(2)21(23(3,4)24(22,28)18-8-6-5-7-9-18)27-16-14-26(15-17-27)20-12-10-19(25)11-13-20/h5-13,21,28H,14-17H2,1-4H3
InChIKeyNACGZDWBKPUVOB-UHFFFAOYSA-N
XLogP4.89
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-bromophenyl)piperazin-1-yl]-2,2,4,4-tetramethyl-1-phenylcyclobutan-1-ol?
The IUPAC name of 3-[4-(4-bromophenyl)piperazin-1-yl]-2,2,4,4-tetramethyl-1-phenylcyclobutan-1-ol (CID 54100341) is 3-[4-(4-bromophenyl)piperazin-1-yl]-2,2,4,4-tetramethyl-1-phenylcyclobutan-1-ol.
What is the SMILES notation for 3-[4-(4-bromophenyl)piperazin-1-yl]-2,2,4,4-tetramethyl-1-phenylcyclobutan-1-ol?
The canonical SMILES for 3-[4-(4-bromophenyl)piperazin-1-yl]-2,2,4,4-tetramethyl-1-phenylcyclobutan-1-ol is CC1(C)C(N2CCN(c3ccc(Br)cc3)CC2)C(C)(C)C1(O)c1ccccc1.
What is the InChIKey of 3-[4-(4-bromophenyl)piperazin-1-yl]-2,2,4,4-tetramethyl-1-phenylcyclobutan-1-ol?
The InChIKey is NACGZDWBKPUVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN2O/c1-22(2)21(23(3,4)24(22,28)18-8-6-5-7-9-18)27-16-14-26(15-17-27)20-12-10-19(25)11-13-20/h5-13,21,28H,14-17H2,1-4H3.
What are the key properties of 3-[4-(4-bromophenyl)piperazin-1-yl]-2,2,4,4-tetramethyl-1-phenylcyclobutan-1-ol?
3-[4-(4-bromophenyl)piperazin-1-yl]-2,2,4,4-tetramethyl-1-phenylcyclobutan-1-ol has a molecular weight of 443.43 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-bromophenyl)piperazin-1-yl]-2,2,4,4-tetramethyl-1-phenylcyclobutan-1-ol is sourced from PubChem (CID 54100341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).