2-(1,3-benzodioxol-5-yl)-1-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]ethanone

C22H23ClN2O5 — CID 166477295

IUPAC2-(1,3-benzodioxol-5-yl)-1-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]ethanone
SMILESCc1cc(Cl)ccc1OCC(=O)N1CCN(C(=O)Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H23ClN2O5/c1-15-10-17(23)3-5-18(15)28-13-22(27)25-8-6-24(7-9-25)21(26)12-16-2-4-19-20(11-16)30-14-29-19/h2-5,10-11H,6-9,12-14H2,1H3
InChIKeyCEGRUBPVBIXWDE-UHFFFAOYSA-N
MW430.89 g/mol
LogP2.67
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-1-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]ethanone (PubChem CID 166477295) has the molecular formula C22H23ClN2O5 and a molecular weight of 430.89 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]ethanone
PubChem CID166477295
Molecular FormulaC22H23ClN2O5
Molecular Weight430.89 g/mol
Exact Mass430.13
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]ethanone
SMILESCc1cc(Cl)ccc1OCC(=O)N1CCN(C(=O)Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H23ClN2O5/c1-15-10-17(23)3-5-18(15)28-13-22(27)25-8-6-24(7-9-25)21(26)12-16-2-4-19-20(11-16)30-14-29-19/h2-5,10-11H,6-9,12-14H2,1H3
InChIKeyCEGRUBPVBIXWDE-UHFFFAOYSA-N
XLogP2.67
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(4-chloro-2-methylphenoxy)acetyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 32502691
2-(4-chloro-2-methylphenoxy)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 17173653
4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-3-methyl-N-propylbenzenesulfonamide
CID 6495040
2-(4-chloro-2-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403806
1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 9156731
2-(4-chloro-2-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119559678
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)ethanone
CID 2936175
2-(4-chloro-2-methylphenoxy)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 897056
2-(1,3-benzodioxol-5-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 110802155
1-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801526
2-(4-chloro-2-methylphenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 18120423
1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloro-2-methylphenoxy)ethanone
CID 4186443

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]ethanone (CID 166477295) is 2-(1,3-benzodioxol-5-yl)-1-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]ethanone is Cc1cc(Cl)ccc1OCC(=O)N1CCN(C(=O)Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]ethanone?
The InChIKey is CEGRUBPVBIXWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O5/c1-15-10-17(23)3-5-18(15)28-13-22(27)25-8-6-24(7-9-25)21(26)12-16-2-4-19-20(11-16)30-14-29-19/h2-5,10-11H,6-9,12-14H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]ethanone has a molecular weight of 430.89 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 166477295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).