1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]butan-1-one

C16H21ClN2O3 — CID 110799983

IUPAC1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(C(=O)c2cc(Cl)ccc2OC)CC1
InChIInChI=1S/C16H21ClN2O3/c1-3-4-15(20)18-7-9-19(10-8-18)16(21)13-11-12(17)5-6-14(13)22-2/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyWRRQJWTZHMMFKW-UHFFFAOYSA-N
MW324.81 g/mol
LogP2.43
Rot. Bonds4

About 1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]butan-1-one

1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]butan-1-one (PubChem CID 110799983) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]butan-1-one
PubChem CID110799983
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Name1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(C(=O)c2cc(Cl)ccc2OC)CC1
InChIInChI=1S/C16H21ClN2O3/c1-3-4-15(20)18-7-9-19(10-8-18)16(21)13-11-12(17)5-6-14(13)22-2/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyWRRQJWTZHMMFKW-UHFFFAOYSA-N
XLogP2.43
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 108568487
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 108546190
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108546189
1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 108535354
methyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate
CID 110803250
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108546040
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-cyclohexylpropan-1-one
CID 108546184
butyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate
CID 108568498
1-[4-(2-methoxy-5-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 110805992
[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 33000048
1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 110806015
3-chloro-1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 108568491

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]butan-1-one (CID 110799983) is 1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(C(=O)c2cc(Cl)ccc2OC)CC1.
What is the InChIKey of 1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]butan-1-one?
The InChIKey is WRRQJWTZHMMFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-3-4-15(20)18-7-9-19(10-8-18)16(21)13-11-12(17)5-6-14(13)22-2/h5-6,11H,3-4,7-10H2,1-2H3.
What are the key properties of 1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]butan-1-one?
1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]butan-1-one has a molecular weight of 324.81 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 110799983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).