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

C16H21ClN2O3 — CID 108567685

IUPAC4-chloro-1-[4-(2-methoxybenzoyl)piperazin-1-yl]butan-1-one
SMILESCOc1ccccc1C(=O)N1CCN(C(=O)CCCCl)CC1
InChIInChI=1S/C16H21ClN2O3/c1-22-14-6-3-2-5-13(14)16(21)19-11-9-18(10-12-19)15(20)7-4-8-17/h2-3,5-6H,4,7-12H2,1H3
InChIKeyMRONXFZDGFSPJM-UHFFFAOYSA-N
MW324.81 g/mol
LogP2.00
Rot. Bonds5

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

4-chloro-1-[4-(2-methoxybenzoyl)piperazin-1-yl]butan-1-one (PubChem CID 108567685) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is 4-chloro-1-[4-(2-methoxybenzoyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-chloro-1-[4-(2-methoxybenzoyl)piperazin-1-yl]butan-1-one
PubChem CID108567685
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Name4-chloro-1-[4-(2-methoxybenzoyl)piperazin-1-yl]butan-1-one
SMILESCOc1ccccc1C(=O)N1CCN(C(=O)CCCCl)CC1
InChIInChI=1S/C16H21ClN2O3/c1-22-14-6-3-2-5-13(14)16(21)19-11-9-18(10-12-19)15(20)7-4-8-17/h2-3,5-6H,4,7-12H2,1H3
InChIKeyMRONXFZDGFSPJM-UHFFFAOYSA-N
XLogP2.00
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 52.00
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-(2-methoxybenzoyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 108533628
1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 108533625
4-chloro-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]butan-1-one
CID 108568144
1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-morpholin-4-ylbutan-1-one
CID 70778526
2-[4-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108533634
4-chloro-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]butan-1-one
CID 108569239
1-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 110818228
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 39711237
1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 110346788
3-(4-chloropyrazol-1-yl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]propan-1-one
CID 70752053
2,2-dichloro-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 108567688
2-(3-chlorophenyl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 110818232

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[4-(2-methoxybenzoyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-chloro-1-[4-(2-methoxybenzoyl)piperazin-1-yl]butan-1-one (CID 108567685) is 4-chloro-1-[4-(2-methoxybenzoyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-chloro-1-[4-(2-methoxybenzoyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-chloro-1-[4-(2-methoxybenzoyl)piperazin-1-yl]butan-1-one is COc1ccccc1C(=O)N1CCN(C(=O)CCCCl)CC1.
What is the InChIKey of 4-chloro-1-[4-(2-methoxybenzoyl)piperazin-1-yl]butan-1-one?
The InChIKey is MRONXFZDGFSPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-22-14-6-3-2-5-13(14)16(21)19-11-9-18(10-12-19)15(20)7-4-8-17/h2-3,5-6H,4,7-12H2,1H3.
What are the key properties of 4-chloro-1-[4-(2-methoxybenzoyl)piperazin-1-yl]butan-1-one?
4-chloro-1-[4-(2-methoxybenzoyl)piperazin-1-yl]butan-1-one has a molecular weight of 324.81 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[4-(2-methoxybenzoyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 108567685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).