1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-4-methoxybutan-1-one

C16H20Cl2N2O3 — CID 87004663

IUPAC1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-4-methoxybutan-1-one
SMILESCOCCCC(=O)N1CCN(C(=O)c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C16H20Cl2N2O3/c1-23-11-3-6-14(21)19-7-9-20(10-8-19)16(22)12-4-2-5-13(17)15(12)18/h2,4-5H,3,6-11H2,1H3
InChIKeyODPWSZQILPWJHC-UHFFFAOYSA-N
MW359.25 g/mol
LogP2.70
Rot. Bonds5

About 1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-4-methoxybutan-1-one

1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-4-methoxybutan-1-one (PubChem CID 87004663) has the molecular formula C16H20Cl2N2O3 and a molecular weight of 359.25 g/mol. Its IUPAC name is 1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-4-methoxybutan-1-one.

Molecular Properties

Compound Name1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-4-methoxybutan-1-one
PubChem CID87004663
Molecular FormulaC16H20Cl2N2O3
Molecular Weight359.25 g/mol
Exact Mass358.09
IUPAC Name1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-4-methoxybutan-1-one
SMILESCOCCCC(=O)N1CCN(C(=O)c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C16H20Cl2N2O3/c1-23-11-3-6-14(21)19-7-9-20(10-8-19)16(22)12-4-2-5-13(17)15(12)18/h2,4-5H,3,6-11H2,1H3
InChIKeyODPWSZQILPWJHC-UHFFFAOYSA-N
XLogP2.70
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 110365468
3-methoxy-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]propan-1-one
CID 108536410
4-(2-chlorophenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536281
(2,3-dichlorophenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone
CID 47070210
(2,3-dichlorophenyl)-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
CID 86996550
[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 55748983
(2,3-dichlorophenyl)-morpholin-4-ylmethanone
CID 1247473
4-chloro-1-[4-(2-methoxybenzoyl)piperazin-1-yl]butan-1-one
CID 108567685
(2,3-dichlorophenyl)-[4-[2-[(R)-methylsulfinyl]ethyl]piperazin-1-yl]methanone
CID 95775773
1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 108533628
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 39711237
1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 55751738

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-4-methoxybutan-1-one?
The IUPAC name of 1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-4-methoxybutan-1-one (CID 87004663) is 1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-4-methoxybutan-1-one.
What is the SMILES notation for 1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-4-methoxybutan-1-one?
The canonical SMILES for 1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-4-methoxybutan-1-one is COCCCC(=O)N1CCN(C(=O)c2cccc(Cl)c2Cl)CC1.
What is the InChIKey of 1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-4-methoxybutan-1-one?
The InChIKey is ODPWSZQILPWJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2O3/c1-23-11-3-6-14(21)19-7-9-20(10-8-19)16(22)12-4-2-5-13(17)15(12)18/h2,4-5H,3,6-11H2,1H3.
What are the key properties of 1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-4-methoxybutan-1-one?
1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-4-methoxybutan-1-one has a molecular weight of 359.25 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-4-methoxybutan-1-one is sourced from PubChem (CID 87004663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).