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

C21H25ClN2O2 — CID 9258775

IUPAC1-[3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CN1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C21H25ClN2O2/c1-16(25)18-6-7-21(26-2)19(13-18)15-24-10-8-23(9-11-24)14-17-4-3-5-20(22)12-17/h3-7,12-13H,8-11,14-15H2,1-2H3
InChIKeyYYJAUYQRKPGKMX-UHFFFAOYSA-N
MW372.90 g/mol
LogP3.87
Rot. Bonds6

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

1-[3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-methoxyphenyl]ethanone (PubChem CID 9258775) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is 1-[3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-methoxyphenyl]ethanone
PubChem CID9258775
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Name1-[3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CN1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C21H25ClN2O2/c1-16(25)18-6-7-21(26-2)19(13-18)15-24-10-8-23(9-11-24)14-17-4-3-5-20(22)12-17/h3-7,12-13H,8-11,14-15H2,1-2H3
InChIKeyYYJAUYQRKPGKMX-UHFFFAOYSA-N
XLogP3.87
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 ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(4-ethylpiperazin-1-yl)methyl]-4-methoxyphenyl]ethanone
CID 43218731
1-[4-methoxy-3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]ethanone
CID 9257709
1-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-ethoxyphenyl]ethanone
CID 112769273
1-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]ethanone
CID 43237144
4-[(3-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 6467974
2-[4-[(5-acetyl-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 9434319
1-[3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]ethanone
CID 8691222
1-[4-methoxy-3-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]ethanone
CID 103714072
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone;oxalic acid
CID 52994628
1-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]ethanone
CID 8704243
3-chloro-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]aniline
CID 9076601
1-[(5-acetyl-2-methoxyphenyl)methyl]piperidine-4-carbaldehyde
CID 62656647

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-methoxyphenyl]ethanone (CID 9258775) is 1-[3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-methoxyphenyl]ethanone is COc1ccc(C(C)=O)cc1CN1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-methoxyphenyl]ethanone?
The InChIKey is YYJAUYQRKPGKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2/c1-16(25)18-6-7-21(26-2)19(13-18)15-24-10-8-23(9-11-24)14-17-4-3-5-20(22)12-17/h3-7,12-13H,8-11,14-15H2,1-2H3.
What are the key properties of 1-[3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-methoxyphenyl]ethanone?
1-[3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-methoxyphenyl]ethanone has a molecular weight of 372.90 g/mol, XLogP of 3.87, 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)methyl]piperazin-1-yl]methyl]-4-methoxyphenyl]ethanone is sourced from PubChem (CID 9258775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).