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

C22H25BrN2O5 — CID 4740245

IUPAC3-(2-bromo-4-methylphenoxy)-1-[4-[2-(4-hydroxyphenoxy)acetyl]piperazin-1-yl]propan-1-one
SMILESCc1ccc(OCCC(=O)N2CCN(C(=O)COc3ccc(O)cc3)CC2)c(Br)c1
InChIInChI=1S/C22H25BrN2O5/c1-16-2-7-20(19(23)14-16)29-13-8-21(27)24-9-11-25(12-10-24)22(28)15-30-18-5-3-17(26)4-6-18/h2-7,14,26H,8-13,15H2,1H3
InChIKeyPWTGEDNTVSDCQQ-UHFFFAOYSA-N
MW477.36 g/mol
LogP2.98
Rot. Bonds7

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

3-(2-bromo-4-methylphenoxy)-1-[4-[2-(4-hydroxyphenoxy)acetyl]piperazin-1-yl]propan-1-one (PubChem CID 4740245) has the molecular formula C22H25BrN2O5 and a molecular weight of 477.36 g/mol. Its IUPAC name is 3-(2-bromo-4-methylphenoxy)-1-[4-[2-(4-hydroxyphenoxy)acetyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-bromo-4-methylphenoxy)-1-[4-[2-(4-hydroxyphenoxy)acetyl]piperazin-1-yl]propan-1-one
PubChem CID4740245
Molecular FormulaC22H25BrN2O5
Molecular Weight477.36 g/mol
Exact Mass476.09
IUPAC Name3-(2-bromo-4-methylphenoxy)-1-[4-[2-(4-hydroxyphenoxy)acetyl]piperazin-1-yl]propan-1-one
SMILESCc1ccc(OCCC(=O)N2CCN(C(=O)COc3ccc(O)cc3)CC2)c(Br)c1
InChIInChI=1S/C22H25BrN2O5/c1-16-2-7-20(19(23)14-16)29-13-8-21(27)24-9-11-25(12-10-24)22(28)15-30-18-5-3-17(26)4-6-18/h2-7,14,26H,8-13,15H2,1H3
InChIKeyPWTGEDNTVSDCQQ-UHFFFAOYSA-N
XLogP2.98
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.36
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(2-bromo-4-methylphenoxy)-1-[4-[2-(4-hydroxyphenoxy)acetyl]piperazin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[2-(4-hydroxyphenoxy)acetyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 4739992
3-(4-hydroxyphenoxy)-1-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 4740376
3-(2-bromo-4-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 119563431
1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 2423189
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride
CID 119520359
4-[4-[3-(2-bromo-4-methylphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde
CID 4742141
1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 43238325
2-(2-bromo-4-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403271
1-[4-[1-(2,4-dimethylphenyl)ethyl]piperazin-1-yl]-3-(4-hydroxyphenoxy)propan-1-one
CID 4740578
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride
CID 119664231
3-(4-bromo-2-methylphenoxy)-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]propan-1-one
CID 4740063
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536086

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-methylphenoxy)-1-[4-[2-(4-hydroxyphenoxy)acetyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2-bromo-4-methylphenoxy)-1-[4-[2-(4-hydroxyphenoxy)acetyl]piperazin-1-yl]propan-1-one (CID 4740245) is 3-(2-bromo-4-methylphenoxy)-1-[4-[2-(4-hydroxyphenoxy)acetyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-bromo-4-methylphenoxy)-1-[4-[2-(4-hydroxyphenoxy)acetyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-bromo-4-methylphenoxy)-1-[4-[2-(4-hydroxyphenoxy)acetyl]piperazin-1-yl]propan-1-one is Cc1ccc(OCCC(=O)N2CCN(C(=O)COc3ccc(O)cc3)CC2)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4-methylphenoxy)-1-[4-[2-(4-hydroxyphenoxy)acetyl]piperazin-1-yl]propan-1-one?
The InChIKey is PWTGEDNTVSDCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O5/c1-16-2-7-20(19(23)14-16)29-13-8-21(27)24-9-11-25(12-10-24)22(28)15-30-18-5-3-17(26)4-6-18/h2-7,14,26H,8-13,15H2,1H3.
What are the key properties of 3-(2-bromo-4-methylphenoxy)-1-[4-[2-(4-hydroxyphenoxy)acetyl]piperazin-1-yl]propan-1-one?
3-(2-bromo-4-methylphenoxy)-1-[4-[2-(4-hydroxyphenoxy)acetyl]piperazin-1-yl]propan-1-one has a molecular weight of 477.36 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-methylphenoxy)-1-[4-[2-(4-hydroxyphenoxy)acetyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 4740245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).