2,3-dibromo-4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-6-methoxyphenol

C18H26Br2N2O2 — CID 171283687

IUPAC2,3-dibromo-4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-6-methoxyphenol
SMILESCOc1cc([C@H](C2CCCCC2)N2CCNCC2)c(Br)c(Br)c1O
InChIInChI=1S/C18H26Br2N2O2/c1-24-14-11-13(15(19)16(20)18(14)23)17(12-5-3-2-4-6-12)22-9-7-21-8-10-22/h11-12,17,21,23H,2-10H2,1H3/t17-/m0/s1
InChIKeyZOCUOTDVZHSLSF-KRWDZBQOSA-N
MW462.23 g/mol
LogP4.45
Rot. Bonds4

About 2,3-dibromo-4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-6-methoxyphenol

2,3-dibromo-4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-6-methoxyphenol (PubChem CID 171283687) has the molecular formula C18H26Br2N2O2 and a molecular weight of 462.23 g/mol. Its IUPAC name is 2,3-dibromo-4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2,3-dibromo-4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-6-methoxyphenol
PubChem CID171283687
Molecular FormulaC18H26Br2N2O2
Molecular Weight462.23 g/mol
Exact Mass460.04
IUPAC Name2,3-dibromo-4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-6-methoxyphenol
SMILESCOc1cc([C@H](C2CCCCC2)N2CCNCC2)c(Br)c(Br)c1O
InChIInChI=1S/C18H26Br2N2O2/c1-24-14-11-13(15(19)16(20)18(14)23)17(12-5-3-2-4-6-12)22-9-7-21-8-10-22/h11-12,17,21,23H,2-10H2,1H3/t17-/m0/s1
InChIKeyZOCUOTDVZHSLSF-KRWDZBQOSA-N
XLogP4.45
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.23
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dibromo-4-[(R)-cyclopentyl(piperazin-1-yl)methyl]-6-methoxyphenol
CID 171296305
2,3-dibromo-4-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride
CID 171296318
2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-4-fluoro-6-methoxyphenol;dihydrochloride
CID 171302213
2,3-dibromo-6-methoxy-4-[(1R)-1-piperazin-1-ylethyl]phenol
CID 171296289
2-bromo-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-methoxyphenol
CID 171301210
2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-6-methoxy-4-nitrophenol
CID 171296794
2,3-dibromo-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol
CID 171177971
4-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-methoxyphenol;dihydrochloride
CID 171287129
2,3-dibromo-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride
CID 171296298
1-[(S)-cyclohexyl-(2,4-dimethoxyphenyl)methyl]piperazine
CID 171274762
1-[(S)-(4-bromo-2,5-dimethoxyphenyl)-cyclopropylmethyl]piperazine;dihydrochloride
CID 171283159
2,3-dibromo-6-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171283674

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-6-methoxyphenol?
The IUPAC name of 2,3-dibromo-4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-6-methoxyphenol (CID 171283687) is 2,3-dibromo-4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-6-methoxyphenol.
What is the SMILES notation for 2,3-dibromo-4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-6-methoxyphenol?
The canonical SMILES for 2,3-dibromo-4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-6-methoxyphenol is COc1cc([C@H](C2CCCCC2)N2CCNCC2)c(Br)c(Br)c1O.
What is the InChIKey of 2,3-dibromo-4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-6-methoxyphenol?
The InChIKey is ZOCUOTDVZHSLSF-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H26Br2N2O2/c1-24-14-11-13(15(19)16(20)18(14)23)17(12-5-3-2-4-6-12)22-9-7-21-8-10-22/h11-12,17,21,23H,2-10H2,1H3/t17-/m0/s1.
What are the key properties of 2,3-dibromo-4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-6-methoxyphenol?
2,3-dibromo-4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-6-methoxyphenol has a molecular weight of 462.23 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-6-methoxyphenol is sourced from PubChem (CID 171283687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).