1-[(4-bromo-2-methoxyphenyl)methyl]-4-(4-phenylcyclohexyl)piperazine

C24H31BrN2O — CID 177373690

IUPAC1-[(4-bromo-2-methoxyphenyl)methyl]-4-(4-phenylcyclohexyl)piperazine
SMILESCOc1cc(Br)ccc1CN1CCN(C2CCC(c3ccccc3)CC2)CC1
InChIInChI=1S/C24H31BrN2O/c1-28-24-17-22(25)10-7-21(24)18-26-13-15-27(16-14-26)23-11-8-20(9-12-23)19-5-3-2-4-6-19/h2-7,10,17,20,23H,8-9,11-16,18H2,1H3
InChIKeyKQCUCAXUFFEPLP-UHFFFAOYSA-N
MW443.43 g/mol
LogP5.30
Rot. Bonds5

About 1-[(4-bromo-2-methoxyphenyl)methyl]-4-(4-phenylcyclohexyl)piperazine

1-[(4-bromo-2-methoxyphenyl)methyl]-4-(4-phenylcyclohexyl)piperazine (PubChem CID 177373690) has the molecular formula C24H31BrN2O and a molecular weight of 443.43 g/mol. Its IUPAC name is 1-[(4-bromo-2-methoxyphenyl)methyl]-4-(4-phenylcyclohexyl)piperazine.

Molecular Properties

Compound Name1-[(4-bromo-2-methoxyphenyl)methyl]-4-(4-phenylcyclohexyl)piperazine
PubChem CID177373690
Molecular FormulaC24H31BrN2O
Molecular Weight443.43 g/mol
Exact Mass442.16
IUPAC Name1-[(4-bromo-2-methoxyphenyl)methyl]-4-(4-phenylcyclohexyl)piperazine
SMILESCOc1cc(Br)ccc1CN1CCN(C2CCC(c3ccccc3)CC2)CC1
InChIInChI=1S/C24H31BrN2O/c1-28-24-17-22(25)10-7-21(24)18-26-13-15-27(16-14-26)23-11-8-20(9-12-23)19-5-3-2-4-6-19/h2-7,10,17,20,23H,8-9,11-16,18H2,1H3
InChIKeyKQCUCAXUFFEPLP-UHFFFAOYSA-N
XLogP5.30
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.43
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-methoxyphenyl)methyl]-4-(4-phenylcyclohexyl)piperazine?
The IUPAC name of 1-[(4-bromo-2-methoxyphenyl)methyl]-4-(4-phenylcyclohexyl)piperazine (CID 177373690) is 1-[(4-bromo-2-methoxyphenyl)methyl]-4-(4-phenylcyclohexyl)piperazine.
What is the SMILES notation for 1-[(4-bromo-2-methoxyphenyl)methyl]-4-(4-phenylcyclohexyl)piperazine?
The canonical SMILES for 1-[(4-bromo-2-methoxyphenyl)methyl]-4-(4-phenylcyclohexyl)piperazine is COc1cc(Br)ccc1CN1CCN(C2CCC(c3ccccc3)CC2)CC1.
What is the InChIKey of 1-[(4-bromo-2-methoxyphenyl)methyl]-4-(4-phenylcyclohexyl)piperazine?
The InChIKey is KQCUCAXUFFEPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN2O/c1-28-24-17-22(25)10-7-21(24)18-26-13-15-27(16-14-26)23-11-8-20(9-12-23)19-5-3-2-4-6-19/h2-7,10,17,20,23H,8-9,11-16,18H2,1H3.
What are the key properties of 1-[(4-bromo-2-methoxyphenyl)methyl]-4-(4-phenylcyclohexyl)piperazine?
1-[(4-bromo-2-methoxyphenyl)methyl]-4-(4-phenylcyclohexyl)piperazine has a molecular weight of 443.43 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-methoxyphenyl)methyl]-4-(4-phenylcyclohexyl)piperazine is sourced from PubChem (CID 177373690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).