1-(4-benzhydrylpiperazin-1-yl)-2-(2-methylphenoxy)butan-1-one

C28H32N2O2 — CID 4945513

IUPAC1-(4-benzhydrylpiperazin-1-yl)-2-(2-methylphenoxy)butan-1-one
SMILESCCC(Oc1ccccc1C)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H32N2O2/c1-3-25(32-26-17-11-10-12-22(26)2)28(31)30-20-18-29(19-21-30)27(23-13-6-4-7-14-23)24-15-8-5-9-16-24/h4-17,25,27H,3,18-21H2,1-2H3
InChIKeyZCEBEZXMHDSBRJ-UHFFFAOYSA-N
MW428.58 g/mol
LogP5.09
Rot. Bonds7

About 1-(4-benzhydrylpiperazin-1-yl)-2-(2-methylphenoxy)butan-1-one

1-(4-benzhydrylpiperazin-1-yl)-2-(2-methylphenoxy)butan-1-one (PubChem CID 4945513) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-2-(2-methylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-2-(2-methylphenoxy)butan-1-one
PubChem CID4945513
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-2-(2-methylphenoxy)butan-1-one
SMILESCCC(Oc1ccccc1C)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H32N2O2/c1-3-25(32-26-17-11-10-12-22(26)2)28(31)30-20-18-29(19-21-30)27(23-13-6-4-7-14-23)24-15-8-5-9-16-24/h4-17,25,27H,3,18-21H2,1-2H3
InChIKeyZCEBEZXMHDSBRJ-UHFFFAOYSA-N
XLogP5.09
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(2,3-dimethylphenoxy)butan-1-one
CID 92685129
1-(4-benzhydrylpiperazin-1-yl)-2-(2-butan-2-ylphenoxy)butan-1-one
CID 17150689
2-(2-methylphenoxy)-1-[4-[2-(2-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 4981254
(2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenoxy)butan-1-one
CID 99958556
(2R)-2-(2-methylphenoxy)-1-piperidin-1-ylbutan-1-one
CID 93488066
2-(2,3-dimethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 46772607
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)butan-1-one
CID 38000480
(2S)-2-(2,3-dimethylphenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one
CID 99131307
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one
CID 111781944
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methylphenoxy)butan-1-one;hydrochloride
CID 119648473
(2S)-2-phenoxy-1-[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]butan-1-one
CID 7302330
(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-methoxyphenoxy)butan-1-one
CID 40696529

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-(2-methylphenoxy)butan-1-one?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-(2-methylphenoxy)butan-1-one (CID 4945513) is 1-(4-benzhydrylpiperazin-1-yl)-2-(2-methylphenoxy)butan-1-one.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-2-(2-methylphenoxy)butan-1-one?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-2-(2-methylphenoxy)butan-1-one is CCC(Oc1ccccc1C)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-2-(2-methylphenoxy)butan-1-one?
The InChIKey is ZCEBEZXMHDSBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2/c1-3-25(32-26-17-11-10-12-22(26)2)28(31)30-20-18-29(19-21-30)27(23-13-6-4-7-14-23)24-15-8-5-9-16-24/h4-17,25,27H,3,18-21H2,1-2H3.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-2-(2-methylphenoxy)butan-1-one?
1-(4-benzhydrylpiperazin-1-yl)-2-(2-methylphenoxy)butan-1-one has a molecular weight of 428.58 g/mol, XLogP of 5.09, 7 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-methylphenoxy)butan-1-one is sourced from PubChem (CID 4945513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).