1-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-ethoxyphenyl]ethanone

C21H25ClN2O2 — CID 112769273

IUPAC1-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-ethoxyphenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H25ClN2O2/c1-3-26-21-8-7-17(16(2)25)13-18(21)15-23-9-11-24(12-10-23)20-6-4-5-19(22)14-20/h4-8,13-14H,3,9-12,15H2,1-2H3
InChIKeyKFDRIEUXQSIKJQ-UHFFFAOYSA-N
MW372.90 g/mol
LogP4.26
Rot. Bonds6

About 1-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-ethoxyphenyl]ethanone

1-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-ethoxyphenyl]ethanone (PubChem CID 112769273) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is 1-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-ethoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-ethoxyphenyl]ethanone
PubChem CID112769273
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Name1-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-ethoxyphenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H25ClN2O2/c1-3-26-21-8-7-17(16(2)25)13-18(21)15-23-9-11-24(12-10-23)20-6-4-5-19(22)14-20/h4-8,13-14H,3,9-12,15H2,1-2H3
InChIKeyKFDRIEUXQSIKJQ-UHFFFAOYSA-N
XLogP4.26
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(azepan-1-ylmethyl)-4-ethoxyphenyl]ethanone
CID 60644688
1-[3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-methoxyphenyl]ethanone
CID 9258775
1-[4-ethoxy-3-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]phenyl]ethanone;hydrochloride
CID 119927768
1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903837
1-[3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-methoxyphenyl]ethanone
CID 8530457
1-[3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]ethanone
CID 8691222
[4-(3-chlorophenyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 1116272
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid
CID 751483
1-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]ethanone
CID 8704243
[4-(3-chlorophenyl)piperazin-1-yl]-(3-ethoxy-4-hydroxyphenyl)methanethione
CID 135715548
1-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4-ethoxyphenyl]ethanone;hydrochloride
CID 119927271
1-[3-[(4-ethylpiperazin-1-yl)methyl]-4-methoxyphenyl]ethanone
CID 43218731

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-ethoxyphenyl]ethanone?
The IUPAC name of 1-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-ethoxyphenyl]ethanone (CID 112769273) is 1-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-ethoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-ethoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-ethoxyphenyl]ethanone is CCOc1ccc(C(C)=O)cc1CN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-ethoxyphenyl]ethanone?
The InChIKey is KFDRIEUXQSIKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2/c1-3-26-21-8-7-17(16(2)25)13-18(21)15-23-9-11-24(12-10-23)20-6-4-5-19(22)14-20/h4-8,13-14H,3,9-12,15H2,1-2H3.
What are the key properties of 1-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-ethoxyphenyl]ethanone?
1-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-ethoxyphenyl]ethanone has a molecular weight of 372.90 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-ethoxyphenyl]ethanone is sourced from PubChem (CID 112769273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).