[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methanone

C28H31BrN2O3 — CID 19333465

IUPAC[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methanone
SMILESCOc1ccc(C(=O)N2CCN(Cc3ccccc3Br)CC2)cc1COc1cc(C)ccc1C
InChIInChI=1S/C28H31BrN2O3/c1-20-8-9-21(2)27(16-20)34-19-24-17-22(10-11-26(24)33-3)28(32)31-14-12-30(13-15-31)18-23-6-4-5-7-25(23)29/h4-11,16-17H,12-15,18-19H2,1-3H3
InChIKeyFBEFAXDFRVBMQD-UHFFFAOYSA-N
MW523.47 g/mol
LogP5.61
Rot. Bonds7

About [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methanone

[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methanone (PubChem CID 19333465) has the molecular formula C28H31BrN2O3 and a molecular weight of 523.47 g/mol. Its IUPAC name is [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methanone.

Molecular Properties

Compound Name[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methanone
PubChem CID19333465
Molecular FormulaC28H31BrN2O3
Molecular Weight523.47 g/mol
Exact Mass522.15
IUPAC Name[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methanone
SMILESCOc1ccc(C(=O)N2CCN(Cc3ccccc3Br)CC2)cc1COc1cc(C)ccc1C
InChIInChI=1S/C28H31BrN2O3/c1-20-8-9-21(2)27(16-20)34-19-24-17-22(10-11-26(24)33-3)28(32)31-14-12-30(13-15-31)18-23-6-4-5-7-25(23)29/h4-11,16-17H,12-15,18-19H2,1-3H3
InChIKeyFBEFAXDFRVBMQD-UHFFFAOYSA-N
XLogP5.61
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.47
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methanone with MolForge

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Related Compounds

[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19329795
(3,4-dimethylphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398984
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 55827633
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1112858
[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19294863
(4-bromo-3,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 27841153
(3,4-dimethoxyphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17385004
[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 112840706
[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 1131754
(3,4-dimethoxyphenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131708
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116501
(4-benzylpiperazin-1-yl)-(3-ethyl-4-methoxyphenyl)methanone
CID 23766923

Frequently Asked Questions

What is the IUPAC name of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methanone?
The IUPAC name of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methanone (CID 19333465) is [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methanone.
What is the SMILES notation for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methanone?
The canonical SMILES for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methanone is COc1ccc(C(=O)N2CCN(Cc3ccccc3Br)CC2)cc1COc1cc(C)ccc1C.
What is the InChIKey of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methanone?
The InChIKey is FBEFAXDFRVBMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN2O3/c1-20-8-9-21(2)27(16-20)34-19-24-17-22(10-11-26(24)33-3)28(32)31-14-12-30(13-15-31)18-23-6-4-5-7-25(23)29/h4-11,16-17H,12-15,18-19H2,1-3H3.
What are the key properties of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methanone?
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methanone has a molecular weight of 523.47 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methanone is sourced from PubChem (CID 19333465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).