1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone

C22H27ClN2O4 — CID 8839838

IUPAC1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
SMILESCOc1cc(CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc(OC)c1OC
InChIInChI=1S/C22H27ClN2O4/c1-15-5-6-17(23)14-18(15)24-7-9-25(10-8-24)21(26)13-16-11-19(27-2)22(29-4)20(12-16)28-3/h5-6,11-12,14H,7-10,13H2,1-4H3
InChIKeyCGAVWMPTNRZBIM-UHFFFAOYSA-N
MW418.92 g/mol
LogP3.57
Rot. Bonds6

About 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone (PubChem CID 8839838) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
PubChem CID8839838
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
SMILESCOc1cc(CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc(OC)c1OC
InChIInChI=1S/C22H27ClN2O4/c1-15-5-6-17(23)14-18(15)24-7-9-25(10-8-24)21(26)13-16-11-19(27-2)22(29-4)20(12-16)28-3/h5-6,11-12,14H,7-10,13H2,1-4H3
InChIKeyCGAVWMPTNRZBIM-UHFFFAOYSA-N
XLogP3.57
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92672754
2-chloro-1-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethanone
CID 134069379
1-[4-(4-hydroxyphenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 8779416
N-(5-chloro-2-methoxyphenyl)-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126120362
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 967184
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone
CID 55660750
methyl 2-(4-chlorophenyl)-2-[4-[2-(3,4,5-trimethoxyphenyl)acetyl]piperazin-1-yl]acetate
CID 42885945
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methoxyquinoline-2-carboxamide
CID 22184984
2-(4-chlorophenyl)-1-[4-(2,5-dimethoxyphenyl)piperazin-1-yl]ethanone
CID 113077817
4-(5-chloro-2-methylphenyl)-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 27539448
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one
CID 90872728

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
The IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone (CID 8839838) is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
The canonical SMILES for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone is COc1cc(CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc(OC)c1OC.
What is the InChIKey of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
The InChIKey is CGAVWMPTNRZBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4/c1-15-5-6-17(23)14-18(15)24-7-9-25(10-8-24)21(26)13-16-11-19(27-2)22(29-4)20(12-16)28-3/h5-6,11-12,14H,7-10,13H2,1-4H3.
What are the key properties of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone has a molecular weight of 418.92 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone is sourced from PubChem (CID 8839838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).