ethyl 3-bromo-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate

C24H31BrN2O5 — CID 174549287

IUPACethyl 3-bromo-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)c(Br)c1
InChIInChI=1S/C24H31BrN2O5/c1-5-32-24(28)17-6-7-18(20(25)14-17)15-26-10-12-27(13-11-26)16-19-8-9-21(29-2)23(31-4)22(19)30-3/h6-9,14H,5,10-13,15-16H2,1-4H3
InChIKeyZYXWVJPOEQUAFA-UHFFFAOYSA-N
MW507.43 g/mol
LogP3.97
Rot. Bonds9

About ethyl 3-bromo-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate

ethyl 3-bromo-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate (PubChem CID 174549287) has the molecular formula C24H31BrN2O5 and a molecular weight of 507.43 g/mol. Its IUPAC name is ethyl 3-bromo-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
PubChem CID174549287
Molecular FormulaC24H31BrN2O5
Molecular Weight507.43 g/mol
Exact Mass506.14
IUPAC Nameethyl 3-bromo-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)c(Br)c1
InChIInChI=1S/C24H31BrN2O5/c1-5-32-24(28)17-6-7-18(20(25)14-17)15-26-10-12-27(13-11-26)16-19-8-9-21(29-2)23(31-4)22(19)30-3/h6-9,14H,5,10-13,15-16H2,1-4H3
InChIKeyZYXWVJPOEQUAFA-UHFFFAOYSA-N
XLogP3.97
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.43
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 3-bromo-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate with MolForge

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Related Compounds

4-bromo-N-(diaminomethylidene)-3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride
CID 174535228
methyl 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 9127839
ethyl [6-[(4-ethylpiperazin-1-yl)methyl]-2,3-dimethoxyphenyl] carbonate;dihydrochloride
CID 67652751
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 9127833
(4-fluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131721
1-propyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 51073742
ethyl 3-bromo-4-(methoxymethyl)benzoate
CID 81430155
(3,4-difluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 9069694
(5,6,7-trimethoxynaphthalen-2-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110182317
phenyl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1148101
ethyl 3-bromo-4-(2-oxopropyl)benzoate
CID 134632847
N-(diaminomethylidene)-2-ethoxy-5-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]acetyl]benzamide
CID 57326443

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate?
The IUPAC name of ethyl 3-bromo-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate (CID 174549287) is ethyl 3-bromo-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate.
What is the SMILES notation for ethyl 3-bromo-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate?
The canonical SMILES for ethyl 3-bromo-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate is CCOC(=O)c1ccc(CN2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate?
The InChIKey is ZYXWVJPOEQUAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN2O5/c1-5-32-24(28)17-6-7-18(20(25)14-17)15-26-10-12-27(13-11-26)16-19-8-9-21(29-2)23(31-4)22(19)30-3/h6-9,14H,5,10-13,15-16H2,1-4H3.
What are the key properties of ethyl 3-bromo-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate?
ethyl 3-bromo-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate has a molecular weight of 507.43 g/mol, XLogP of 3.97, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 174549287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).