3-(4-bromo-2-methylphenoxy)-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]propan-1-one

C21H23BrN2O4 — CID 4740063

IUPAC3-(4-bromo-2-methylphenoxy)-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]propan-1-one
SMILESCc1cc(Br)ccc1OCCC(=O)N1CCN(C(=O)c2ccc(O)cc2)CC1
InChIInChI=1S/C21H23BrN2O4/c1-15-14-17(22)4-7-19(15)28-13-8-20(26)23-9-11-24(12-10-23)21(27)16-2-5-18(25)6-3-16/h2-7,14,25H,8-13H2,1H3
InChIKeyWMXGTKKEGHGHJY-UHFFFAOYSA-N
MW447.33 g/mol
LogP3.22
Rot. Bonds5

About 3-(4-bromo-2-methylphenoxy)-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]propan-1-one

3-(4-bromo-2-methylphenoxy)-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]propan-1-one (PubChem CID 4740063) has the molecular formula C21H23BrN2O4 and a molecular weight of 447.33 g/mol. Its IUPAC name is 3-(4-bromo-2-methylphenoxy)-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-bromo-2-methylphenoxy)-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]propan-1-one
PubChem CID4740063
Molecular FormulaC21H23BrN2O4
Molecular Weight447.33 g/mol
Exact Mass446.08
IUPAC Name3-(4-bromo-2-methylphenoxy)-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]propan-1-one
SMILESCc1cc(Br)ccc1OCCC(=O)N1CCN(C(=O)c2ccc(O)cc2)CC1
InChIInChI=1S/C21H23BrN2O4/c1-15-14-17(22)4-7-19(15)28-13-8-20(26)23-9-11-24(12-10-23)21(27)16-2-5-18(25)6-3-16/h2-7,14,25H,8-13H2,1H3
InChIKeyWMXGTKKEGHGHJY-UHFFFAOYSA-N
XLogP3.22
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[3-(2-methylphenoxy)propanoyl]piperazine-1-carbonyl]benzoic acid
CID 4739974
3-(2,4-dimethylphenoxy)-1-[4-(4-hydroxybenzoyl)piperidin-1-yl]propan-1-one
CID 78851712
3-(2-bromo-4-methylphenoxy)-1-[4-[2-(4-hydroxyphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 4740245
1-(azocan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one
CID 55575535
1-(4-acetyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one
CID 134035369
4-[4-[3-(2-methoxyphenoxy)propanoyl]piperazine-1-carbonyl]benzoic acid
CID 4740273
1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 110806705
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108544019
3-(4-chloro-2-methylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 55085396
1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 34478048
1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108547102
4-(2-methylphenoxy)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]butan-1-one
CID 108569182

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-methylphenoxy)-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4-bromo-2-methylphenoxy)-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]propan-1-one (CID 4740063) is 3-(4-bromo-2-methylphenoxy)-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-bromo-2-methylphenoxy)-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-bromo-2-methylphenoxy)-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]propan-1-one is Cc1cc(Br)ccc1OCCC(=O)N1CCN(C(=O)c2ccc(O)cc2)CC1.
What is the InChIKey of 3-(4-bromo-2-methylphenoxy)-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]propan-1-one?
The InChIKey is WMXGTKKEGHGHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O4/c1-15-14-17(22)4-7-19(15)28-13-8-20(26)23-9-11-24(12-10-23)21(27)16-2-5-18(25)6-3-16/h2-7,14,25H,8-13H2,1H3.
What are the key properties of 3-(4-bromo-2-methylphenoxy)-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]propan-1-one?
3-(4-bromo-2-methylphenoxy)-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]propan-1-one has a molecular weight of 447.33 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-methylphenoxy)-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 4740063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).