1-[4-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]ethanone

C21H23BrN2O4 — CID 26705908

IUPAC1-[4-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]ethanone
SMILESCOc1cc(C(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cc(OC)c1Br
InChIInChI=1S/C21H23BrN2O4/c1-14(25)15-4-6-17(7-5-15)23-8-10-24(11-9-23)21(26)16-12-18(27-2)20(22)19(13-16)28-3/h4-7,12-13H,8-11H2,1-3H3
InChIKeyMPKMVLQPXPZBEO-UHFFFAOYSA-N
MW447.33 g/mol
LogP3.63
Rot. Bonds5

About 1-[4-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]ethanone

1-[4-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]ethanone (PubChem CID 26705908) has the molecular formula C21H23BrN2O4 and a molecular weight of 447.33 g/mol. Its IUPAC name is 1-[4-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]ethanone
PubChem CID26705908
Molecular FormulaC21H23BrN2O4
Molecular Weight447.33 g/mol
Exact Mass446.08
IUPAC Name1-[4-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]ethanone
SMILESCOc1cc(C(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cc(OC)c1Br
InChIInChI=1S/C21H23BrN2O4/c1-14(25)15-4-6-17(7-5-15)23-8-10-24(11-9-23)21(26)16-12-18(27-2)20(22)19(13-16)28-3/h4-7,12-13H,8-11H2,1-3H3
InChIKeyMPKMVLQPXPZBEO-UHFFFAOYSA-N
XLogP3.63
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-bromo-3,5-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 55413833
1-[4-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 32754911
1-[4-[4-(7-methoxy-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 71748747
1-[4-[4-(3,4-dimethoxy-5-prop-2-enylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 27009194
1-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 2524336
(3,5-dimethoxy-4-methylphenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777604
[4-(4-methylphenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 28760
(3-bromo-4-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46522257
(3,4-dimethoxyphenyl)-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
CID 991613
4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 113081043
tert-butyl 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-1-carboxylate
CID 31517536
1-[4-[4-(2-bromo-1,3-thiazole-5-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 167770167

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]ethanone (CID 26705908) is 1-[4-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]ethanone is COc1cc(C(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cc(OC)c1Br.
What is the InChIKey of 1-[4-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]ethanone?
The InChIKey is MPKMVLQPXPZBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O4/c1-14(25)15-4-6-17(7-5-15)23-8-10-24(11-9-23)21(26)16-12-18(27-2)20(22)19(13-16)28-3/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of 1-[4-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]ethanone?
1-[4-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]ethanone has a molecular weight of 447.33 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 26705908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).