6-chlorohexyl 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine-1-carboxylate

C20H30BrClN2O4 — CID 6734023

IUPAC6-chlorohexyl 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine-1-carboxylate
SMILESCOc1cc(Br)c(CN2CCN(C(=O)OCCCCCCCl)CC2)cc1OC
InChIInChI=1S/C20H30BrClN2O4/c1-26-18-13-16(17(21)14-19(18)27-2)15-23-8-10-24(11-9-23)20(25)28-12-6-4-3-5-7-22/h13-14H,3-12,15H2,1-2H3
InChIKeyBVGIQEDOHBQQPC-UHFFFAOYSA-N
MW477.83 g/mol
LogP4.52
Rot. Bonds10

About 6-chlorohexyl 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine-1-carboxylate

6-chlorohexyl 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine-1-carboxylate (PubChem CID 6734023) has the molecular formula C20H30BrClN2O4 and a molecular weight of 477.83 g/mol. Its IUPAC name is 6-chlorohexyl 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name6-chlorohexyl 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine-1-carboxylate
PubChem CID6734023
Molecular FormulaC20H30BrClN2O4
Molecular Weight477.83 g/mol
Exact Mass476.11
IUPAC Name6-chlorohexyl 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine-1-carboxylate
SMILESCOc1cc(Br)c(CN2CCN(C(=O)OCCCCCCCl)CC2)cc1OC
InChIInChI=1S/C20H30BrClN2O4/c1-26-18-13-16(17(21)14-19(18)27-2)15-23-8-10-24(11-9-23)20(25)28-12-6-4-3-5-7-22/h13-14H,3-12,15H2,1-2H3
InChIKeyBVGIQEDOHBQQPC-UHFFFAOYSA-N
XLogP4.52
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.83
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-ethylpiperazine
CID 782375
2-[4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanol
CID 2845354
1-benzyl-4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine
CID 1375737
ethyl 4-[(5-bromo-2-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 2846055
5-chloropentyl pyrrolidine-1-carboxylate
CID 103970759
methyl 4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 126840899
2-chloro-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 4962199
ethyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
CID 107876825
ethyl 4-[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164615
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 1375666
ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate
CID 782501
1-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3369905

Frequently Asked Questions

What is the IUPAC name of 6-chlorohexyl 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of 6-chlorohexyl 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine-1-carboxylate (CID 6734023) is 6-chlorohexyl 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for 6-chlorohexyl 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for 6-chlorohexyl 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine-1-carboxylate is COc1cc(Br)c(CN2CCN(C(=O)OCCCCCCCl)CC2)cc1OC.
What is the InChIKey of 6-chlorohexyl 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is BVGIQEDOHBQQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrClN2O4/c1-26-18-13-16(17(21)14-19(18)27-2)15-23-8-10-24(11-9-23)20(25)28-12-6-4-3-5-7-22/h13-14H,3-12,15H2,1-2H3.
What are the key properties of 6-chlorohexyl 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine-1-carboxylate?
6-chlorohexyl 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 477.83 g/mol, XLogP of 4.52, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chlorohexyl 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 6734023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).