1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-phenylmethoxyphenyl)ethyl]piperazine

C28H31BrN2O2 — CID 67555661

IUPAC1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-phenylmethoxyphenyl)ethyl]piperazine
SMILESBrc1ccc2c(c1)CCOC2CC(c1ccc(OCc2ccccc2)cc1)N1CCNCC1
InChIInChI=1S/C28H31BrN2O2/c29-24-8-11-26-23(18-24)12-17-32-28(26)19-27(31-15-13-30-14-16-31)22-6-9-25(10-7-22)33-20-21-4-2-1-3-5-21/h1-11,18,27-28,30H,12-17,19-20H2
InChIKeyJYYAHAPCZGUTNU-UHFFFAOYSA-N
MW507.47 g/mol
LogP5.68
Rot. Bonds7

About 1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-phenylmethoxyphenyl)ethyl]piperazine

1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-phenylmethoxyphenyl)ethyl]piperazine (PubChem CID 67555661) has the molecular formula C28H31BrN2O2 and a molecular weight of 507.47 g/mol. Its IUPAC name is 1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-phenylmethoxyphenyl)ethyl]piperazine.

Molecular Properties

Compound Name1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-phenylmethoxyphenyl)ethyl]piperazine
PubChem CID67555661
Molecular FormulaC28H31BrN2O2
Molecular Weight507.47 g/mol
Exact Mass506.16
IUPAC Name1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-phenylmethoxyphenyl)ethyl]piperazine
SMILESBrc1ccc2c(c1)CCOC2CC(c1ccc(OCc2ccccc2)cc1)N1CCNCC1
InChIInChI=1S/C28H31BrN2O2/c29-24-8-11-26-23(18-24)12-17-32-28(26)19-27(31-15-13-30-14-16-31)22-6-9-25(10-7-22)33-20-21-4-2-1-3-5-21/h1-11,18,27-28,30H,12-17,19-20H2
InChIKeyJYYAHAPCZGUTNU-UHFFFAOYSA-N
XLogP5.68
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.47
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-phenylmethoxyphenyl)ethyl]piperazine?
The IUPAC name of 1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-phenylmethoxyphenyl)ethyl]piperazine (CID 67555661) is 1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-phenylmethoxyphenyl)ethyl]piperazine.
What is the SMILES notation for 1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-phenylmethoxyphenyl)ethyl]piperazine?
The canonical SMILES for 1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-phenylmethoxyphenyl)ethyl]piperazine is Brc1ccc2c(c1)CCOC2CC(c1ccc(OCc2ccccc2)cc1)N1CCNCC1.
What is the InChIKey of 1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-phenylmethoxyphenyl)ethyl]piperazine?
The InChIKey is JYYAHAPCZGUTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN2O2/c29-24-8-11-26-23(18-24)12-17-32-28(26)19-27(31-15-13-30-14-16-31)22-6-9-25(10-7-22)33-20-21-4-2-1-3-5-21/h1-11,18,27-28,30H,12-17,19-20H2.
What are the key properties of 1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-phenylmethoxyphenyl)ethyl]piperazine?
1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-phenylmethoxyphenyl)ethyl]piperazine has a molecular weight of 507.47 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-phenylmethoxyphenyl)ethyl]piperazine is sourced from PubChem (CID 67555661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).