4-[4-[3-(4-bromo-3-methylphenoxy)propanoyl]piperazin-1-yl]-2-methylbenzaldehyde

C22H25BrN2O3 — CID 4742157

IUPAC4-[4-[3-(4-bromo-3-methylphenoxy)propanoyl]piperazin-1-yl]-2-methylbenzaldehyde
SMILESCc1cc(OCCC(=O)N2CCN(c3ccc(C=O)c(C)c3)CC2)ccc1Br
InChIInChI=1S/C22H25BrN2O3/c1-16-13-19(4-3-18(16)15-26)24-8-10-25(11-9-24)22(27)7-12-28-20-5-6-21(23)17(2)14-20/h3-6,13-15H,7-12H2,1-2H3
InChIKeyVSBXBBPPORZGLC-UHFFFAOYSA-N
MW445.36 g/mol
LogP4.00
Rot. Bonds6

About 4-[4-[3-(4-bromo-3-methylphenoxy)propanoyl]piperazin-1-yl]-2-methylbenzaldehyde

4-[4-[3-(4-bromo-3-methylphenoxy)propanoyl]piperazin-1-yl]-2-methylbenzaldehyde (PubChem CID 4742157) has the molecular formula C22H25BrN2O3 and a molecular weight of 445.36 g/mol. Its IUPAC name is 4-[4-[3-(4-bromo-3-methylphenoxy)propanoyl]piperazin-1-yl]-2-methylbenzaldehyde.

Molecular Properties

Compound Name4-[4-[3-(4-bromo-3-methylphenoxy)propanoyl]piperazin-1-yl]-2-methylbenzaldehyde
PubChem CID4742157
Molecular FormulaC22H25BrN2O3
Molecular Weight445.36 g/mol
Exact Mass444.10
IUPAC Name4-[4-[3-(4-bromo-3-methylphenoxy)propanoyl]piperazin-1-yl]-2-methylbenzaldehyde
SMILESCc1cc(OCCC(=O)N2CCN(c3ccc(C=O)c(C)c3)CC2)ccc1Br
InChIInChI=1S/C22H25BrN2O3/c1-16-13-19(4-3-18(16)15-26)24-8-10-25(11-9-24)22(27)7-12-28-20-5-6-21(23)17(2)14-20/h3-6,13-15H,7-12H2,1-2H3
InChIKeyVSBXBBPPORZGLC-UHFFFAOYSA-N
XLogP4.00
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-[4-[3-(2-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]benzaldehyde
CID 4742159
2,5-dimethyl-4-[4-(3-phenoxypropanoyl)piperazin-1-yl]benzaldehyde
CID 4742195
3-methyl-4-[4-[3-(4-methylphenoxy)propanoyl]piperazin-1-yl]benzaldehyde
CID 4742110
1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 2423189
4-[4-[3-(3-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]-3-nitrobenzaldehyde
CID 4742331
3-(4-methoxyphenoxy)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 8001578
1-[4-(4-methylphenyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 113075303
3-(4-hydroxyphenoxy)-1-[4-(2,4,5-trimethylphenyl)piperazin-1-yl]propan-1-one
CID 4741160
3-(3,4-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 39257182
2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]-4-propoxybenzaldehyde
CID 7960461
4-[4-[3-(2-bromo-4-methylphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde
CID 4742141
3-(4-hydroxyphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 4741202

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(4-bromo-3-methylphenoxy)propanoyl]piperazin-1-yl]-2-methylbenzaldehyde?
The IUPAC name of 4-[4-[3-(4-bromo-3-methylphenoxy)propanoyl]piperazin-1-yl]-2-methylbenzaldehyde (CID 4742157) is 4-[4-[3-(4-bromo-3-methylphenoxy)propanoyl]piperazin-1-yl]-2-methylbenzaldehyde.
What is the SMILES notation for 4-[4-[3-(4-bromo-3-methylphenoxy)propanoyl]piperazin-1-yl]-2-methylbenzaldehyde?
The canonical SMILES for 4-[4-[3-(4-bromo-3-methylphenoxy)propanoyl]piperazin-1-yl]-2-methylbenzaldehyde is Cc1cc(OCCC(=O)N2CCN(c3ccc(C=O)c(C)c3)CC2)ccc1Br.
What is the InChIKey of 4-[4-[3-(4-bromo-3-methylphenoxy)propanoyl]piperazin-1-yl]-2-methylbenzaldehyde?
The InChIKey is VSBXBBPPORZGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O3/c1-16-13-19(4-3-18(16)15-26)24-8-10-25(11-9-24)22(27)7-12-28-20-5-6-21(23)17(2)14-20/h3-6,13-15H,7-12H2,1-2H3.
What are the key properties of 4-[4-[3-(4-bromo-3-methylphenoxy)propanoyl]piperazin-1-yl]-2-methylbenzaldehyde?
4-[4-[3-(4-bromo-3-methylphenoxy)propanoyl]piperazin-1-yl]-2-methylbenzaldehyde has a molecular weight of 445.36 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(4-bromo-3-methylphenoxy)propanoyl]piperazin-1-yl]-2-methylbenzaldehyde is sourced from PubChem (CID 4742157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).