1-(4-bromo-3-methoxyphenyl)-4-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)piperazine

C22H27BrN2O3 — CID 10114590

IUPAC1-(4-bromo-3-methoxyphenyl)-4-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)piperazine
SMILESCOc1cc(N2CCN(C3CCc4cc(OC)c(OC)cc43)CC2)ccc1Br
InChIInChI=1S/C22H27BrN2O3/c1-26-20-13-16(5-6-18(20)23)24-8-10-25(11-9-24)19-7-4-15-12-21(27-2)22(28-3)14-17(15)19/h5-6,12-14,19H,4,7-11H2,1-3H3
InChIKeyYYKXMXYJWLMNMA-UHFFFAOYSA-N
MW447.37 g/mol
LogP4.28
Rot. Bonds5

About 1-(4-bromo-3-methoxyphenyl)-4-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)piperazine

1-(4-bromo-3-methoxyphenyl)-4-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)piperazine (PubChem CID 10114590) has the molecular formula C22H27BrN2O3 and a molecular weight of 447.37 g/mol. Its IUPAC name is 1-(4-bromo-3-methoxyphenyl)-4-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)piperazine.

Molecular Properties

Compound Name1-(4-bromo-3-methoxyphenyl)-4-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)piperazine
PubChem CID10114590
Molecular FormulaC22H27BrN2O3
Molecular Weight447.37 g/mol
Exact Mass446.12
IUPAC Name1-(4-bromo-3-methoxyphenyl)-4-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)piperazine
SMILESCOc1cc(N2CCN(C3CCc4cc(OC)c(OC)cc43)CC2)ccc1Br
InChIInChI=1S/C22H27BrN2O3/c1-26-20-13-16(5-6-18(20)23)24-8-10-25(11-9-24)19-7-4-15-12-21(27-2)22(28-3)14-17(15)19/h5-6,12-14,19H,4,7-11H2,1-3H3
InChIKeyYYKXMXYJWLMNMA-UHFFFAOYSA-N
XLogP4.28
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-4-(4-bromo-3-methoxyphenyl)piperazine
CID 69476818
1-(4-bromo-3-methoxyphenyl)-4-[1-(3,4-dimethoxyphenyl)prop-1-en-2-yl]piperazine
CID 69223946
1-(3,4-dimethoxyphenyl)-4-methylpiperazine
CID 21363782
1-(4-bromo-3-methoxyphenyl)-4-[1-(3,5-dimethoxyphenyl)ethyl]piperazine
CID 22021972
1-(4-bromo-3-methoxyphenyl)-4-[1-(4-methoxyphenyl)ethyl]piperazine
CID 10179408
9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine;dihydrochloride
CID 53464027
1-bromo-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 116995533
2-(2-chlorophenyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 171986135
2-[4-(4-bromo-3-methoxyphenyl)piperazin-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 57442580
1-(4-chloro-3-methoxyphenyl)-4-methylpiperazine
CID 143061679
6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-amine
CID 116995519
(13aR)-12-bromo-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 14138280

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methoxyphenyl)-4-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)piperazine?
The IUPAC name of 1-(4-bromo-3-methoxyphenyl)-4-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)piperazine (CID 10114590) is 1-(4-bromo-3-methoxyphenyl)-4-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)piperazine.
What is the SMILES notation for 1-(4-bromo-3-methoxyphenyl)-4-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)piperazine?
The canonical SMILES for 1-(4-bromo-3-methoxyphenyl)-4-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)piperazine is COc1cc(N2CCN(C3CCc4cc(OC)c(OC)cc43)CC2)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methoxyphenyl)-4-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)piperazine?
The InChIKey is YYKXMXYJWLMNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O3/c1-26-20-13-16(5-6-18(20)23)24-8-10-25(11-9-24)19-7-4-15-12-21(27-2)22(28-3)14-17(15)19/h5-6,12-14,19H,4,7-11H2,1-3H3.
What are the key properties of 1-(4-bromo-3-methoxyphenyl)-4-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)piperazine?
1-(4-bromo-3-methoxyphenyl)-4-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)piperazine has a molecular weight of 447.37 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methoxyphenyl)-4-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)piperazine is sourced from PubChem (CID 10114590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).