3-(2-chlorophenyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one

C22H27ClN2O3 — CID 37350811

IUPAC3-(2-chlorophenyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)CCc3ccccc3Cl)CC2)c1
InChIInChI=1S/C22H27ClN2O3/c1-27-19-8-9-21(28-2)18(15-19)16-24-11-13-25(14-12-24)22(26)10-7-17-5-3-4-6-20(17)23/h3-6,8-9,15H,7,10-14,16H2,1-2H3
InChIKeyKKTUJDJTAPMPQZ-UHFFFAOYSA-N
MW402.92 g/mol
LogP3.63
Rot. Bonds7

About 3-(2-chlorophenyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one

3-(2-chlorophenyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 37350811) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one
PubChem CID37350811
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC Name3-(2-chlorophenyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)CCc3ccccc3Cl)CC2)c1
InChIInChI=1S/C22H27ClN2O3/c1-27-19-8-9-21(28-2)18(15-19)16-24-11-13-25(14-12-24)22(26)10-7-17-5-3-4-6-20(17)23/h3-6,8-9,15H,7,10-14,16H2,1-2H3
InChIKeyKKTUJDJTAPMPQZ-UHFFFAOYSA-N
XLogP3.63
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 78775420
1-(5-chlorothiophen-2-yl)-4-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione
CID 4791187
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-indol-1-ylpropan-1-one
CID 37350399
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 19294948
2-[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 176882447
1-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 31559483
1-[4-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 55853822
1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 55588565
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one
CID 55686824
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 37279378
4-(1,3-benzothiazol-2-yl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 37351075
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 39711237

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2-chlorophenyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one (CID 37350811) is 3-(2-chlorophenyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-chlorophenyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-chlorophenyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one is COc1ccc(OC)c(CN2CCN(C(=O)CCc3ccccc3Cl)CC2)c1.
What is the InChIKey of 3-(2-chlorophenyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is KKTUJDJTAPMPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O3/c1-27-19-8-9-21(28-2)18(15-19)16-24-11-13-25(14-12-24)22(26)10-7-17-5-3-4-6-20(17)23/h3-6,8-9,15H,7,10-14,16H2,1-2H3.
What are the key properties of 3-(2-chlorophenyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one?
3-(2-chlorophenyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 402.92 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 37350811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).