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

C25H33BrN2O2 — CID 67556192

IUPAC1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-butoxyphenyl)ethyl]piperazine
SMILESCCCCOc1ccc(C(CC2OCCc3cc(Br)ccc32)N2CCNCC2)cc1
InChIInChI=1S/C25H33BrN2O2/c1-2-3-15-29-22-7-4-19(5-8-22)24(28-13-11-27-12-14-28)18-25-23-9-6-21(26)17-20(23)10-16-30-25/h4-9,17,24-25,27H,2-3,10-16,18H2,1H3
InChIKeyVBNSUXAKTIJDST-UHFFFAOYSA-N
MW473.46 g/mol
LogP5.28
Rot. Bonds8

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

1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-butoxyphenyl)ethyl]piperazine (PubChem CID 67556192) has the molecular formula C25H33BrN2O2 and a molecular weight of 473.46 g/mol. Its IUPAC name is 1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-butoxyphenyl)ethyl]piperazine.

Molecular Properties

Compound Name1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-butoxyphenyl)ethyl]piperazine
PubChem CID67556192
Molecular FormulaC25H33BrN2O2
Molecular Weight473.46 g/mol
Exact Mass472.17
IUPAC Name1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-butoxyphenyl)ethyl]piperazine
SMILESCCCCOc1ccc(C(CC2OCCc3cc(Br)ccc32)N2CCNCC2)cc1
InChIInChI=1S/C25H33BrN2O2/c1-2-3-15-29-22-7-4-19(5-8-22)24(28-13-11-27-12-14-28)18-25-23-9-6-21(26)17-20(23)10-16-30-25/h4-9,17,24-25,27H,2-3,10-16,18H2,1H3
InChIKeyVBNSUXAKTIJDST-UHFFFAOYSA-N
XLogP5.28
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.46
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-phenylmethoxyphenyl)ethyl]piperazine
CID 67555661
1-[2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-fluorophenyl)ethyl]piperazine
CID 67555314
1-[1-(3,4-dichlorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine
CID 67556712
1-[(1R)-1-(4-ethoxyphenyl)hexyl]piperazine;dihydrochloride
CID 171307483
2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-ethoxyphenyl)ethanone
CID 57284335
1-[(1S)-1-(3,5-dibromophenyl)pentyl]piperazine
CID 171309615
1-[(1S)-1-(4-phenoxyphenyl)hexyl]piperazine
CID 171309305
1-[(1S)-1-[4-(difluoromethoxy)phenyl]pentyl]piperazine
CID 171165002
1-[(1S)-1-(3,4-dibromophenyl)hexyl]piperazine
CID 171309713
1-[1-(4-ethoxyphenyl)propyl]piperazine
CID 3597592
1-[(1R)-1-(4-phenoxyphenyl)hexyl]piperazine;dihydrochloride
CID 171308008
1-[(1S)-1-[4-(trifluoromethoxy)phenyl]hexyl]piperazine;dihydrochloride
CID 171309260

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-butoxyphenyl)ethyl]piperazine?
The IUPAC name of 1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-butoxyphenyl)ethyl]piperazine (CID 67556192) is 1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-butoxyphenyl)ethyl]piperazine.
What is the SMILES notation for 1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-butoxyphenyl)ethyl]piperazine?
The canonical SMILES for 1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-butoxyphenyl)ethyl]piperazine is CCCCOc1ccc(C(CC2OCCc3cc(Br)ccc32)N2CCNCC2)cc1.
What is the InChIKey of 1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-butoxyphenyl)ethyl]piperazine?
The InChIKey is VBNSUXAKTIJDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrN2O2/c1-2-3-15-29-22-7-4-19(5-8-22)24(28-13-11-27-12-14-28)18-25-23-9-6-21(26)17-20(23)10-16-30-25/h4-9,17,24-25,27H,2-3,10-16,18H2,1H3.
What are the key properties of 1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-butoxyphenyl)ethyl]piperazine?
1-[2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-butoxyphenyl)ethyl]piperazine has a molecular weight of 473.46 g/mol, XLogP of 5.28, 8 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-butoxyphenyl)ethyl]piperazine is sourced from PubChem (CID 67556192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).