ethyl 4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-4-oxobutanoate

C18H23ClN2O5 — CID 108568487

IUPACethyl 4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCN(C(=O)c2cc(Cl)ccc2OC)CC1
InChIInChI=1S/C18H23ClN2O5/c1-3-26-17(23)7-6-16(22)20-8-10-21(11-9-20)18(24)14-12-13(19)4-5-15(14)25-2/h4-5,12H,3,6-11H2,1-2H3
InChIKeyRSEQPOUSBLZWHK-UHFFFAOYSA-N
MW382.84 g/mol
LogP1.98
Rot. Bonds6

About ethyl 4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-4-oxobutanoate

ethyl 4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-4-oxobutanoate (PubChem CID 108568487) has the molecular formula C18H23ClN2O5 and a molecular weight of 382.84 g/mol. Its IUPAC name is ethyl 4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-4-oxobutanoate
PubChem CID108568487
Molecular FormulaC18H23ClN2O5
Molecular Weight382.84 g/mol
Exact Mass382.13
IUPAC Nameethyl 4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCN(C(=O)c2cc(Cl)ccc2OC)CC1
InChIInChI=1S/C18H23ClN2O5/c1-3-26-17(23)7-6-16(22)20-8-10-21(11-9-20)18(24)14-12-13(19)4-5-15(14)25-2/h4-5,12H,3,6-11H2,1-2H3
InChIKeyRSEQPOUSBLZWHK-UHFFFAOYSA-N
XLogP1.98
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.84
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]butan-1-one
CID 110799983
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-(4-methylphenyl)propan-1-one
CID 108546189
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 108546190
ethyl 4-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 108567802
ethyl 4-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate
CID 108568978
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]-3-cyclohexylpropan-1-one
CID 108546184
butyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate
CID 108568498
[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 108535373
[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 33000048

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-4-oxobutanoate (CID 108568487) is ethyl 4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCN(C(=O)c2cc(Cl)ccc2OC)CC1.
What is the InChIKey of ethyl 4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-4-oxobutanoate?
The InChIKey is RSEQPOUSBLZWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O5/c1-3-26-17(23)7-6-16(22)20-8-10-21(11-9-20)18(24)14-12-13(19)4-5-15(14)25-2/h4-5,12H,3,6-11H2,1-2H3.
What are the key properties of ethyl 4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-4-oxobutanoate?
ethyl 4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-4-oxobutanoate has a molecular weight of 382.84 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 108568487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).