1-[4-[(R)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone

C28H32N2O3 — CID 95756685

IUPAC1-[4-[(R)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
SMILESCOc1ccccc1OCC(=O)N1CCN([C@H](c2ccccc2)c2cc(C)ccc2C)CC1
InChIInChI=1S/C28H32N2O3/c1-21-13-14-22(2)24(19-21)28(23-9-5-4-6-10-23)30-17-15-29(16-18-30)27(31)20-33-26-12-8-7-11-25(26)32-3/h4-14,19,28H,15-18,20H2,1-3H3/t28-/m1/s1
InChIKeyHLESPLVNTDXWCR-MUUNZHRXSA-N
MW444.58 g/mol
LogP4.62
Rot. Bonds7

About 1-[4-[(R)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone

1-[4-[(R)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone (PubChem CID 95756685) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-[4-[(R)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[(R)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
PubChem CID95756685
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name1-[4-[(R)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
SMILESCOc1ccccc1OCC(=O)N1CCN([C@H](c2ccccc2)c2cc(C)ccc2C)CC1
InChIInChI=1S/C28H32N2O3/c1-21-13-14-22(2)24(19-21)28(23-9-5-4-6-10-23)30-17-15-29(16-18-30)27(31)20-33-26-12-8-7-11-25(26)32-3/h4-14,19,28H,15-18,20H2,1-3H3/t28-/m1/s1
InChIKeyHLESPLVNTDXWCR-MUUNZHRXSA-N
XLogP4.62
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-phenoxyethanone
CID 97458623
1-(4-benzhydrylpiperazin-1-yl)-2-(2,4-dimethylphenoxy)ethanone
CID 4945472
2-(2-methoxyphenoxy)-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone
CID 113074011
1-(4-benzhydrylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 4945471
1-(4-benzhydrylpiperazin-1-yl)-2-(4-methylphenoxy)ethanone
CID 2893693
1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloro-2-methylphenoxy)ethanone
CID 4186443
2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]benzamide
CID 38859014
2-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]-2-oxoacetic acid
CID 2050367
1-[4-(2,5-dimethylbenzoyl)piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 110394274
[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 97458570
1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone
CID 108547925
2-(2-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 823385

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(R)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone?
The IUPAC name of 1-[4-[(R)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone (CID 95756685) is 1-[4-[(R)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-[4-[(R)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[4-[(R)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone is COc1ccccc1OCC(=O)N1CCN([C@H](c2ccccc2)c2cc(C)ccc2C)CC1.
What is the InChIKey of 1-[4-[(R)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone?
The InChIKey is HLESPLVNTDXWCR-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-21-13-14-22(2)24(19-21)28(23-9-5-4-6-10-23)30-17-15-29(16-18-30)27(31)20-33-26-12-8-7-11-25(26)32-3/h4-14,19,28H,15-18,20H2,1-3H3/t28-/m1/s1.
What are the key properties of 1-[4-[(R)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone?
1-[4-[(R)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone has a molecular weight of 444.58 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(R)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone is sourced from PubChem (CID 95756685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).