1-[3-(4-bromophenoxy)propyl]-4-(2-methoxyphenyl)piperazine

C20H25BrN2O2 — CID 3069153

IUPAC1-[3-(4-bromophenoxy)propyl]-4-(2-methoxyphenyl)piperazine
SMILESCOc1ccccc1N1CCN(CCCOc2ccc(Br)cc2)CC1
InChIInChI=1S/C20H25BrN2O2/c1-24-20-6-3-2-5-19(20)23-14-12-22(13-15-23)11-4-16-25-18-9-7-17(21)8-10-18/h2-3,5-10H,4,11-16H2,1H3
InChIKeyONWUOVZKIDLQGD-UHFFFAOYSA-N
MW405.34 g/mol
LogP4.05
Rot. Bonds7

About 1-[3-(4-bromophenoxy)propyl]-4-(2-methoxyphenyl)piperazine

1-[3-(4-bromophenoxy)propyl]-4-(2-methoxyphenyl)piperazine (PubChem CID 3069153) has the molecular formula C20H25BrN2O2 and a molecular weight of 405.34 g/mol. Its IUPAC name is 1-[3-(4-bromophenoxy)propyl]-4-(2-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[3-(4-bromophenoxy)propyl]-4-(2-methoxyphenyl)piperazine
PubChem CID3069153
Molecular FormulaC20H25BrN2O2
Molecular Weight405.34 g/mol
Exact Mass404.11
IUPAC Name1-[3-(4-bromophenoxy)propyl]-4-(2-methoxyphenyl)piperazine
SMILESCOc1ccccc1N1CCN(CCCOc2ccc(Br)cc2)CC1
InChIInChI=1S/C20H25BrN2O2/c1-24-20-6-3-2-5-19(20)23-14-12-22(13-15-23)11-4-16-25-18-9-7-17(21)8-10-18/h2-3,5-10H,4,11-16H2,1H3
InChIKeyONWUOVZKIDLQGD-UHFFFAOYSA-N
XLogP4.05
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromophenoxy)propyl]-4-(2-methoxyphenyl)piperazine?
The IUPAC name of 1-[3-(4-bromophenoxy)propyl]-4-(2-methoxyphenyl)piperazine (CID 3069153) is 1-[3-(4-bromophenoxy)propyl]-4-(2-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[3-(4-bromophenoxy)propyl]-4-(2-methoxyphenyl)piperazine?
The canonical SMILES for 1-[3-(4-bromophenoxy)propyl]-4-(2-methoxyphenyl)piperazine is COc1ccccc1N1CCN(CCCOc2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[3-(4-bromophenoxy)propyl]-4-(2-methoxyphenyl)piperazine?
The InChIKey is ONWUOVZKIDLQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O2/c1-24-20-6-3-2-5-19(20)23-14-12-22(13-15-23)11-4-16-25-18-9-7-17(21)8-10-18/h2-3,5-10H,4,11-16H2,1H3.
What are the key properties of 1-[3-(4-bromophenoxy)propyl]-4-(2-methoxyphenyl)piperazine?
1-[3-(4-bromophenoxy)propyl]-4-(2-methoxyphenyl)piperazine has a molecular weight of 405.34 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromophenoxy)propyl]-4-(2-methoxyphenyl)piperazine is sourced from PubChem (CID 3069153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).