1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloro-2-methylphenoxy)ethanone

C26H27ClN2O2 — CID 4186443

IUPAC1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloro-2-methylphenoxy)ethanone
SMILESCc1cc(Cl)ccc1OCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H27ClN2O2/c1-20-18-23(27)12-13-24(20)31-19-25(30)28-14-16-29(17-15-28)26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18,26H,14-17,19H2,1H3
InChIKeyJOZSGMJPGSKGQG-UHFFFAOYSA-N
MW434.97 g/mol
LogP4.96
Rot. Bonds6

About 1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloro-2-methylphenoxy)ethanone

1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloro-2-methylphenoxy)ethanone (PubChem CID 4186443) has the molecular formula C26H27ClN2O2 and a molecular weight of 434.97 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloro-2-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloro-2-methylphenoxy)ethanone
PubChem CID4186443
Molecular FormulaC26H27ClN2O2
Molecular Weight434.97 g/mol
Exact Mass434.18
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloro-2-methylphenoxy)ethanone
SMILESCc1cc(Cl)ccc1OCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H27ClN2O2/c1-20-18-23(27)12-13-24(20)31-19-25(30)28-14-16-29(17-15-28)26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18,26H,14-17,19H2,1H3
InChIKeyJOZSGMJPGSKGQG-UHFFFAOYSA-N
XLogP4.96
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.97
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-2-(2,4-dimethylphenoxy)ethanone
CID 4945472
4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 126386981
2-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 55733603
2-(4-chloro-2-methylphenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 18120423
1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 9156731
1-(4-benzhydrylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 4945471
2-(4-chloro-2-methylphenoxy)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 16583538
1-(4-benzhydrylpiperazin-1-yl)-2-(4-methylphenoxy)ethanone
CID 2893693
1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 46100506
2-(4-chloro-2-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403806
2-(4-chloro-2-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119559678
2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]benzamide
CID 38859014

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloro-2-methylphenoxy)ethanone?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloro-2-methylphenoxy)ethanone (CID 4186443) is 1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloro-2-methylphenoxy)ethanone.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloro-2-methylphenoxy)ethanone?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloro-2-methylphenoxy)ethanone is Cc1cc(Cl)ccc1OCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloro-2-methylphenoxy)ethanone?
The InChIKey is JOZSGMJPGSKGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O2/c1-20-18-23(27)12-13-24(20)31-19-25(30)28-14-16-29(17-15-28)26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18,26H,14-17,19H2,1H3.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloro-2-methylphenoxy)ethanone?
1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloro-2-methylphenoxy)ethanone has a molecular weight of 434.97 g/mol, XLogP of 4.96, 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-(4-chloro-2-methylphenoxy)ethanone is sourced from PubChem (CID 4186443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).