2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone

C22H31BrN4O3 — CID 57442537

IUPAC2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
SMILESCOc1ccc(Br)c(C(=O)N2CCN(CC(=O)N3CCN(C4CCC4)CC3)CC2)c1
InChIInChI=1S/C22H31BrN4O3/c1-30-18-5-6-20(23)19(15-18)22(29)27-9-7-24(8-10-27)16-21(28)26-13-11-25(12-14-26)17-3-2-4-17/h5-6,15,17H,2-4,7-14,16H2,1H3
InChIKeyQGVFEKPOSHBIJW-UHFFFAOYSA-N
MW479.42 g/mol
LogP1.91
Rot. Bonds5

About 2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone

2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone (PubChem CID 57442537) has the molecular formula C22H31BrN4O3 and a molecular weight of 479.42 g/mol. Its IUPAC name is 2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
PubChem CID57442537
Molecular FormulaC22H31BrN4O3
Molecular Weight479.42 g/mol
Exact Mass478.16
IUPAC Name2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
SMILESCOc1ccc(Br)c(C(=O)N2CCN(CC(=O)N3CCN(C4CCC4)CC3)CC2)c1
InChIInChI=1S/C22H31BrN4O3/c1-30-18-5-6-20(23)19(15-18)22(29)27-9-7-24(8-10-27)16-21(28)26-13-11-25(12-14-26)17-3-2-4-17/h5-6,15,17H,2-4,7-14,16H2,1H3
InChIKeyQGVFEKPOSHBIJW-UHFFFAOYSA-N
XLogP1.91
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.42
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 57442725
(2-bromo-5-methoxyphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 55885511
1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 57442714
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone
CID 57442807
2-[4-(2,5-dimethoxybenzoyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 17471888
2-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57442549
2-amino-1-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]ethanone;hydrochloride
CID 66953172
2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57442614
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]ethanone
CID 58826275
1-(azepan-1-yl)-2-[4-(2-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 86911352
(2-bromo-5-methoxyphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4807090
2-[4-(2-amino-3-methylbenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57442950

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone (CID 57442537) is 2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone is COc1ccc(Br)c(C(=O)N2CCN(CC(=O)N3CCN(C4CCC4)CC3)CC2)c1.
What is the InChIKey of 2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
The InChIKey is QGVFEKPOSHBIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BrN4O3/c1-30-18-5-6-20(23)19(15-18)22(29)27-9-7-24(8-10-27)16-21(28)26-13-11-25(12-14-26)17-3-2-4-17/h5-6,15,17H,2-4,7-14,16H2,1H3.
What are the key properties of 2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone has a molecular weight of 479.42 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone is sourced from PubChem (CID 57442537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).