3-chloro-1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one

C17H22Cl2N2O3 — CID 108568491

IUPAC3-chloro-1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc(Cl)cc1C(=O)N1CCN(C(=O)C(C)(C)CCl)CC1
InChIInChI=1S/C17H22Cl2N2O3/c1-17(2,11-18)16(23)21-8-6-20(7-9-21)15(22)13-10-12(19)4-5-14(13)24-3/h4-5,10H,6-9,11H2,1-3H3
InChIKeyBBZCQAVCCYIEJI-UHFFFAOYSA-N
MW373.28 g/mol
LogP2.90
Rot. Bonds4

About 3-chloro-1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one

3-chloro-1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 108568491) has the molecular formula C17H22Cl2N2O3 and a molecular weight of 373.28 g/mol. Its IUPAC name is 3-chloro-1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name3-chloro-1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID108568491
Molecular FormulaC17H22Cl2N2O3
Molecular Weight373.28 g/mol
Exact Mass372.10
IUPAC Name3-chloro-1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc(Cl)cc1C(=O)N1CCN(C(=O)C(C)(C)CCl)CC1
InChIInChI=1S/C17H22Cl2N2O3/c1-17(2,11-18)16(23)21-8-6-20(7-9-21)15(22)13-10-12(19)4-5-14(13)24-3/h4-5,10H,6-9,11H2,1-3H3
InChIKeyBBZCQAVCCYIEJI-UHFFFAOYSA-N
XLogP2.90
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110807318
methyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate
CID 110803250
1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]butan-1-one
CID 110799983
[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 33000048
[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 108535373
2-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-N-methylacetamide
CID 60588635
ethyl 4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 108568487
1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 108535354
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-cyclohexylpropan-1-one
CID 108546184
[4-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 80677434
butyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate
CID 108568498
1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide
CID 2473565

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 3-chloro-1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 108568491) is 3-chloro-1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 3-chloro-1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 3-chloro-1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one is COc1ccc(Cl)cc1C(=O)N1CCN(C(=O)C(C)(C)CCl)CC1.
What is the InChIKey of 3-chloro-1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is BBZCQAVCCYIEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N2O3/c1-17(2,11-18)16(23)21-8-6-20(7-9-21)15(22)13-10-12(19)4-5-14(13)24-3/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of 3-chloro-1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
3-chloro-1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 373.28 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 108568491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).