4-bromo-2-methylphenol;ethyl 4-[4-(4-hydroxy-3-methylphenyl)piperazin-1-yl]benzoate;ethyl 4-piperazin-1-ylbenzoate;methane

C42H57BrN4O6 — CID 159778279

IUPAC4-bromo-2-methylphenol;ethyl 4-[4-(4-hydroxy-3-methylphenyl)piperazin-1-yl]benzoate;ethyl 4-piperazin-1-ylbenzoate;methane
SMILESC.C.CCOC(=O)c1ccc(N2CCN(c3ccc(O)c(C)c3)CC2)cc1.CCOC(=O)c1ccc(N2CCNCC2)cc1.Cc1cc(Br)ccc1O
InChIInChI=1S/C20H24N2O3.C13H18N2O2.C7H7BrO.2CH4/c1-3-25-20(24)16-4-6-17(7-5-16)21-10-12-22(13-11-21)18-8-9-19(23)15(2)14-18;1-2-17-13(16)11-3-5-12(6-4-11)15-9-7-14-8-10-15;1-5-4-6(8)2-3-7(5)9;;/h4-9,14,23H,3,10-13H2,1-2H3;3-6,14H,2,7-10H2,1H3;2-4,9H,1H3;2*1H4
InChIKeyNHAIJQPQVAECHY-UHFFFAOYSA-N
MW793.84 g/mol
LogP8.21
Rot. Bonds7

About 4-bromo-2-methylphenol;ethyl 4-[4-(4-hydroxy-3-methylphenyl)piperazin-1-yl]benzoate;ethyl 4-piperazin-1-ylbenzoate;methane

4-bromo-2-methylphenol;ethyl 4-[4-(4-hydroxy-3-methylphenyl)piperazin-1-yl]benzoate;ethyl 4-piperazin-1-ylbenzoate;methane (PubChem CID 159778279) has the molecular formula C42H57BrN4O6 and a molecular weight of 793.84 g/mol. Its IUPAC name is 4-bromo-2-methylphenol;ethyl 4-[4-(4-hydroxy-3-methylphenyl)piperazin-1-yl]benzoate;ethyl 4-piperazin-1-ylbenzoate;methane.

Molecular Properties

Compound Name4-bromo-2-methylphenol;ethyl 4-[4-(4-hydroxy-3-methylphenyl)piperazin-1-yl]benzoate;ethyl 4-piperazin-1-ylbenzoate;methane
PubChem CID159778279
Molecular FormulaC42H57BrN4O6
Molecular Weight793.84 g/mol
Exact Mass792.35
IUPAC Name4-bromo-2-methylphenol;ethyl 4-[4-(4-hydroxy-3-methylphenyl)piperazin-1-yl]benzoate;ethyl 4-piperazin-1-ylbenzoate;methane
SMILESC.C.CCOC(=O)c1ccc(N2CCN(c3ccc(O)c(C)c3)CC2)cc1.CCOC(=O)c1ccc(N2CCNCC2)cc1.Cc1cc(Br)ccc1O
InChIInChI=1S/C20H24N2O3.C13H18N2O2.C7H7BrO.2CH4/c1-3-25-20(24)16-4-6-17(7-5-16)21-10-12-22(13-11-21)18-8-9-19(23)15(2)14-18;1-2-17-13(16)11-3-5-12(6-4-11)15-9-7-14-8-10-15;1-5-4-6(8)2-3-7(5)9;;/h4-9,14,23H,3,10-13H2,1-2H3;3-6,14H,2,7-10H2,1H3;2-4,9H,1H3;2*1H4
InChIKeyNHAIJQPQVAECHY-UHFFFAOYSA-N
XLogP8.21
TPSA114.81 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.84
LogP ≤ 58.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

butyl 4-piperazin-1-ylbenzoate;ethyl 4-piperazin-1-ylbenzoate
CID 158696483
4-bromo-2-methylphenol;tert-butyl 4-(4-hydroxy-3-methylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 159471683
ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950
ethyl 4-[(3R)-3-methylpiperazin-1-yl]benzoate
CID 70155537
ethyl 4-(4-methylsulfonylpiperazin-1-yl)benzoate
CID 110672935
ethyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate
CID 141462243
ethyl 4-(4-pentanoylpiperazin-1-yl)benzoate
CID 110672913
4-[4-(4-amino-3-methylphenyl)-1,4,7-triazonan-1-yl]-2-methylaniline
CID 23103839
ethyl 4-[4-(4-methylbenzoyl)piperazin-1-yl]benzoate
CID 113079814
propyl 4-imidazolidin-1-ylbenzoate
CID 141172883
ethyl 2-nitro-5-piperazin-1-ylbenzoate
CID 68652562
ethyl 5-piperazin-1-ylpyrimidine-2-carboxylate
CID 90194836

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methylphenol;ethyl 4-[4-(4-hydroxy-3-methylphenyl)piperazin-1-yl]benzoate;ethyl 4-piperazin-1-ylbenzoate;methane?
The IUPAC name of 4-bromo-2-methylphenol;ethyl 4-[4-(4-hydroxy-3-methylphenyl)piperazin-1-yl]benzoate;ethyl 4-piperazin-1-ylbenzoate;methane (CID 159778279) is 4-bromo-2-methylphenol;ethyl 4-[4-(4-hydroxy-3-methylphenyl)piperazin-1-yl]benzoate;ethyl 4-piperazin-1-ylbenzoate;methane.
What is the SMILES notation for 4-bromo-2-methylphenol;ethyl 4-[4-(4-hydroxy-3-methylphenyl)piperazin-1-yl]benzoate;ethyl 4-piperazin-1-ylbenzoate;methane?
The canonical SMILES for 4-bromo-2-methylphenol;ethyl 4-[4-(4-hydroxy-3-methylphenyl)piperazin-1-yl]benzoate;ethyl 4-piperazin-1-ylbenzoate;methane is C.C.CCOC(=O)c1ccc(N2CCN(c3ccc(O)c(C)c3)CC2)cc1.CCOC(=O)c1ccc(N2CCNCC2)cc1.Cc1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-methylphenol;ethyl 4-[4-(4-hydroxy-3-methylphenyl)piperazin-1-yl]benzoate;ethyl 4-piperazin-1-ylbenzoate;methane?
The InChIKey is NHAIJQPQVAECHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3.C13H18N2O2.C7H7BrO.2CH4/c1-3-25-20(24)16-4-6-17(7-5-16)21-10-12-22(13-11-21)18-8-9-19(23)15(2)14-18;1-2-17-13(16)11-3-5-12(6-4-11)15-9-7-14-8-10-15;1-5-4-6(8)2-3-7(5)9;;/h4-9,14,23H,3,10-13H2,1-2H3;3-6,14H,2,7-10H2,1H3;2-4,9H,1H3;2*1H4.
What are the key properties of 4-bromo-2-methylphenol;ethyl 4-[4-(4-hydroxy-3-methylphenyl)piperazin-1-yl]benzoate;ethyl 4-piperazin-1-ylbenzoate;methane?
4-bromo-2-methylphenol;ethyl 4-[4-(4-hydroxy-3-methylphenyl)piperazin-1-yl]benzoate;ethyl 4-piperazin-1-ylbenzoate;methane has a molecular weight of 793.84 g/mol, XLogP of 8.21, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methylphenol;ethyl 4-[4-(4-hydroxy-3-methylphenyl)piperazin-1-yl]benzoate;ethyl 4-piperazin-1-ylbenzoate;methane is sourced from PubChem (CID 159778279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).