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

C23H28ClN3O3 — CID 108535698

IUPAC2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone
SMILESCc1cc(OCC(=O)N2CCN(C(=O)c3ccc(N(C)C)cc3)CC2)cc(C)c1Cl
InChIInChI=1S/C23H28ClN3O3/c1-16-13-20(14-17(2)22(16)24)30-15-21(28)26-9-11-27(12-10-26)23(29)18-5-7-19(8-6-18)25(3)4/h5-8,13-14H,9-12,15H2,1-4H3
InChIKeyBAZGKVYRXMUZSP-UHFFFAOYSA-N
MW429.95 g/mol
LogP3.39
Rot. Bonds5

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

2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone (PubChem CID 108535698) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone
PubChem CID108535698
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC Name2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone
SMILESCc1cc(OCC(=O)N2CCN(C(=O)c3ccc(N(C)C)cc3)CC2)cc(C)c1Cl
InChIInChI=1S/C23H28ClN3O3/c1-16-13-20(14-17(2)22(16)24)30-15-21(28)26-9-11-27(12-10-26)23(29)18-5-7-19(8-6-18)25(3)4/h5-8,13-14H,9-12,15H2,1-4H3
InChIKeyBAZGKVYRXMUZSP-UHFFFAOYSA-N
XLogP3.39
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108543854
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-(3,4-dimethoxybenzoyl)piperazin-1-yl]ethanone
CID 108533479
2-(2,4-dichlorophenoxy)-1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 108546866
1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108535690
3-chloro-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108568707
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-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-one
CID 39405856
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 55552002
2-(4-chlorophenyl)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone
CID 110365210
ethyl 4-[4-(dimethylamino)benzoyl]piperazine-1-carboxylate
CID 35508651

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone (CID 108535698) is 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone is Cc1cc(OCC(=O)N2CCN(C(=O)c3ccc(N(C)C)cc3)CC2)cc(C)c1Cl.
What is the InChIKey of 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone?
The InChIKey is BAZGKVYRXMUZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3/c1-16-13-20(14-17(2)22(16)24)30-15-21(28)26-9-11-27(12-10-26)23(29)18-5-7-19(8-6-18)25(3)4/h5-8,13-14H,9-12,15H2,1-4H3.
What are the key properties of 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone?
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone has a molecular weight of 429.95 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 108535698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).