[4-(4-bromo-3-methoxyphenyl)piperazin-1-yl]-(2-phenylcyclopropyl)methanone

C21H23BrN2O2 — CID 23513764

IUPAC[4-(4-bromo-3-methoxyphenyl)piperazin-1-yl]-(2-phenylcyclopropyl)methanone
SMILESCOc1cc(N2CCN(C(=O)C3CC3c3ccccc3)CC2)ccc1Br
InChIInChI=1S/C21H23BrN2O2/c1-26-20-13-16(7-8-19(20)22)23-9-11-24(12-10-23)21(25)18-14-17(18)15-5-3-2-4-6-15/h2-8,13,17-18H,9-12,14H2,1H3
InChIKeyGRUFYXGJFWZQSD-UHFFFAOYSA-N
MW415.33 g/mol
LogP3.91
Rot. Bonds4

About [4-(4-bromo-3-methoxyphenyl)piperazin-1-yl]-(2-phenylcyclopropyl)methanone

[4-(4-bromo-3-methoxyphenyl)piperazin-1-yl]-(2-phenylcyclopropyl)methanone (PubChem CID 23513764) has the molecular formula C21H23BrN2O2 and a molecular weight of 415.33 g/mol. Its IUPAC name is [4-(4-bromo-3-methoxyphenyl)piperazin-1-yl]-(2-phenylcyclopropyl)methanone.

Molecular Properties

Compound Name[4-(4-bromo-3-methoxyphenyl)piperazin-1-yl]-(2-phenylcyclopropyl)methanone
PubChem CID23513764
Molecular FormulaC21H23BrN2O2
Molecular Weight415.33 g/mol
Exact Mass414.09
IUPAC Name[4-(4-bromo-3-methoxyphenyl)piperazin-1-yl]-(2-phenylcyclopropyl)methanone
SMILESCOc1cc(N2CCN(C(=O)C3CC3c3ccccc3)CC2)ccc1Br
InChIInChI=1S/C21H23BrN2O2/c1-26-20-13-16(7-8-19(20)22)23-9-11-24(12-10-23)21(25)18-14-17(18)15-5-3-2-4-6-15/h2-8,13,17-18H,9-12,14H2,1H3
InChIKeyGRUFYXGJFWZQSD-UHFFFAOYSA-N
XLogP3.91
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(4-bromo-3-methoxyphenyl)piperazin-1-yl]-(2-phenylcyclopropyl)methanone?
The IUPAC name of [4-(4-bromo-3-methoxyphenyl)piperazin-1-yl]-(2-phenylcyclopropyl)methanone (CID 23513764) is [4-(4-bromo-3-methoxyphenyl)piperazin-1-yl]-(2-phenylcyclopropyl)methanone.
What is the SMILES notation for [4-(4-bromo-3-methoxyphenyl)piperazin-1-yl]-(2-phenylcyclopropyl)methanone?
The canonical SMILES for [4-(4-bromo-3-methoxyphenyl)piperazin-1-yl]-(2-phenylcyclopropyl)methanone is COc1cc(N2CCN(C(=O)C3CC3c3ccccc3)CC2)ccc1Br.
What is the InChIKey of [4-(4-bromo-3-methoxyphenyl)piperazin-1-yl]-(2-phenylcyclopropyl)methanone?
The InChIKey is GRUFYXGJFWZQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O2/c1-26-20-13-16(7-8-19(20)22)23-9-11-24(12-10-23)21(25)18-14-17(18)15-5-3-2-4-6-15/h2-8,13,17-18H,9-12,14H2,1H3.
What are the key properties of [4-(4-bromo-3-methoxyphenyl)piperazin-1-yl]-(2-phenylcyclopropyl)methanone?
[4-(4-bromo-3-methoxyphenyl)piperazin-1-yl]-(2-phenylcyclopropyl)methanone has a molecular weight of 415.33 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromo-3-methoxyphenyl)piperazin-1-yl]-(2-phenylcyclopropyl)methanone is sourced from PubChem (CID 23513764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).