2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]ethanone

C23H27ClN2O5 — CID 108533479

IUPAC2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(C(=O)N2CCN(C(=O)COc3cc(C)c(Cl)c(C)c3)CC2)cc1OC
InChIInChI=1S/C23H27ClN2O5/c1-15-11-18(12-16(2)22(15)24)31-14-21(27)25-7-9-26(10-8-25)23(28)17-5-6-19(29-3)20(13-17)30-4/h5-6,11-13H,7-10,14H2,1-4H3
InChIKeyMCZGYXPQXMULBQ-UHFFFAOYSA-N
MW446.93 g/mol
LogP3.34
Rot. Bonds6

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

2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]ethanone (PubChem CID 108533479) has the molecular formula C23H27ClN2O5 and a molecular weight of 446.93 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]ethanone
PubChem CID108533479
Molecular FormulaC23H27ClN2O5
Molecular Weight446.93 g/mol
Exact Mass446.16
IUPAC Name2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(C(=O)N2CCN(C(=O)COc3cc(C)c(Cl)c(C)c3)CC2)cc1OC
InChIInChI=1S/C23H27ClN2O5/c1-15-11-18(12-16(2)22(15)24)31-14-21(27)25-7-9-26(10-8-25)23(28)17-5-6-19(29-3)20(13-17)30-4/h5-6,11-13H,7-10,14H2,1-4H3
InChIKeyMCZGYXPQXMULBQ-UHFFFAOYSA-N
XLogP3.34
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.93
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108543854
[4-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 71571421
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 3559203
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone
CID 108535698
2-(4-chloro-3,5-dimethylphenoxy)-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]acetamide
CID 108935285
1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108535690
2-(2,4-dichlorophenoxy)-1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]ethanone
CID 108536090
3-chloro-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108568707
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethanone
CID 108535664
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(2-hydroxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108545625
1-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoyl]piperidine-4-carboxamide
CID 4850069

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]ethanone (CID 108533479) is 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]ethanone is COc1ccc(C(=O)N2CCN(C(=O)COc3cc(C)c(Cl)c(C)c3)CC2)cc1OC.
What is the InChIKey of 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]ethanone?
The InChIKey is MCZGYXPQXMULBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O5/c1-15-11-18(12-16(2)22(15)24)31-14-21(27)25-7-9-26(10-8-25)23(28)17-5-6-19(29-3)20(13-17)30-4/h5-6,11-13H,7-10,14H2,1-4H3.
What are the key properties of 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]ethanone?
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]ethanone has a molecular weight of 446.93 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 108533479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).