(4-bromo-3,5-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone

C22H27BrN2O5 — CID 31332615

IUPAC(4-bromo-3,5-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3cc(OC)c(Br)c(OC)c3)CC2)cc1OC
InChIInChI=1S/C22H27BrN2O5/c1-27-17-6-5-15(11-18(17)28-2)14-24-7-9-25(10-8-24)22(26)16-12-19(29-3)21(23)20(13-16)30-4/h5-6,11-13H,7-10,14H2,1-4H3
InChIKeyITARLIAVYWXQBA-UHFFFAOYSA-N
MW479.37 g/mol
LogP3.44
Rot. Bonds7

About (4-bromo-3,5-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone

(4-bromo-3,5-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 31332615) has the molecular formula C22H27BrN2O5 and a molecular weight of 479.37 g/mol. Its IUPAC name is (4-bromo-3,5-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-3,5-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
PubChem CID31332615
Molecular FormulaC22H27BrN2O5
Molecular Weight479.37 g/mol
Exact Mass478.11
IUPAC Name(4-bromo-3,5-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3cc(OC)c(Br)c(OC)c3)CC2)cc1OC
InChIInChI=1S/C22H27BrN2O5/c1-27-17-6-5-15(11-18(17)28-2)14-24-7-9-25(10-8-24)22(26)16-12-19(29-3)21(23)20(13-16)30-4/h5-6,11-13H,7-10,14H2,1-4H3
InChIKeyITARLIAVYWXQBA-UHFFFAOYSA-N
XLogP3.44
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.37
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4-bromo-3,5-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116506
[4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32641638
(3,4-dimethoxyphenyl)-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methanone
CID 1015165
(4-bromo-3,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 27841153
(3,4-dimethoxyphenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1074824
(3,4-dimethoxyphenyl)-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
CID 9109670
(2,6-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366613
[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 1131754
(1-benzylpyrazol-4-yl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 9474985
[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 31331971
(3,4-dimethoxyphenyl)-[4-[(3-propan-2-yloxyphenyl)methyl]piperazin-1-yl]methanone
CID 55832003
(3,4-dimethoxyphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 33078343

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3,5-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (4-bromo-3,5-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone (CID 31332615) is (4-bromo-3,5-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-bromo-3,5-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-bromo-3,5-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone is COc1ccc(CN2CCN(C(=O)c3cc(OC)c(Br)c(OC)c3)CC2)cc1OC.
What is the InChIKey of (4-bromo-3,5-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is ITARLIAVYWXQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O5/c1-27-17-6-5-15(11-18(17)28-2)14-24-7-9-25(10-8-24)22(26)16-12-19(29-3)21(23)20(13-16)30-4/h5-6,11-13H,7-10,14H2,1-4H3.
What are the key properties of (4-bromo-3,5-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone?
(4-bromo-3,5-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 479.37 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3,5-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 31332615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).