1-(4-benzhydrylpiperazin-1-yl)-2-(2,4-dimethylphenoxy)ethanone

C27H30N2O2 — CID 4945472

IUPAC1-(4-benzhydrylpiperazin-1-yl)-2-(2,4-dimethylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C27H30N2O2/c1-21-13-14-25(22(2)19-21)31-20-26(30)28-15-17-29(18-16-28)27(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,19,27H,15-18,20H2,1-2H3
InChIKeyXPDXMJRDKQVCLX-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.62
Rot. Bonds6

About 1-(4-benzhydrylpiperazin-1-yl)-2-(2,4-dimethylphenoxy)ethanone

1-(4-benzhydrylpiperazin-1-yl)-2-(2,4-dimethylphenoxy)ethanone (PubChem CID 4945472) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-2-(2,4-dimethylphenoxy)ethanone.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-2-(2,4-dimethylphenoxy)ethanone
PubChem CID4945472
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-2-(2,4-dimethylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C27H30N2O2/c1-21-13-14-25(22(2)19-21)31-20-26(30)28-15-17-29(18-16-28)27(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,19,27H,15-18,20H2,1-2H3
InChIKeyXPDXMJRDKQVCLX-UHFFFAOYSA-N
XLogP4.62
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloro-2-methylphenoxy)ethanone
CID 4186443
1-(4-benzhydrylpiperazin-1-yl)-2-(4-methylphenoxy)ethanone
CID 2893693
1-[4-[(R)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 95756685
2-(2,4-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 134023893
1-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-phenoxyethanone
CID 97458623
4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 126386981
1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 108533811
1-(4-benzhydrylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 4945471
2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]benzamide
CID 38859014
1-(4-benzhydrylpiperazin-1-yl)-2-(2-bromo-4-butan-2-ylphenoxy)ethanone
CID 17189574
4-(2,6-dimethylphenoxy)-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one
CID 108534592
2-(2,4-dimethylphenoxy)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]ethanone
CID 108568076

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-(2,4-dimethylphenoxy)ethanone?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-(2,4-dimethylphenoxy)ethanone (CID 4945472) is 1-(4-benzhydrylpiperazin-1-yl)-2-(2,4-dimethylphenoxy)ethanone.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-2-(2,4-dimethylphenoxy)ethanone?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-2-(2,4-dimethylphenoxy)ethanone is Cc1ccc(OCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-2-(2,4-dimethylphenoxy)ethanone?
The InChIKey is XPDXMJRDKQVCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-21-13-14-25(22(2)19-21)31-20-26(30)28-15-17-29(18-16-28)27(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,19,27H,15-18,20H2,1-2H3.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-2-(2,4-dimethylphenoxy)ethanone?
1-(4-benzhydrylpiperazin-1-yl)-2-(2,4-dimethylphenoxy)ethanone has a molecular weight of 414.55 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-2-(2,4-dimethylphenoxy)ethanone is sourced from PubChem (CID 4945472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).