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

C22H25BrN2O3 — CID 4742141

IUPAC4-[4-[3-(2-bromo-4-methylphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde
SMILESCc1ccc(OCCC(=O)N2CCN(c3ccc(C=O)cc3C)CC2)c(Br)c1
InChIInChI=1S/C22H25BrN2O3/c1-16-3-6-21(19(23)13-16)28-12-7-22(27)25-10-8-24(9-11-25)20-5-4-18(15-26)14-17(20)2/h3-6,13-15H,7-12H2,1-2H3
InChIKeyKCIMTZXQRYZQLO-UHFFFAOYSA-N
MW445.36 g/mol
LogP4.00
Rot. Bonds6

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

4-[4-[3-(2-bromo-4-methylphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde (PubChem CID 4742141) has the molecular formula C22H25BrN2O3 and a molecular weight of 445.36 g/mol. Its IUPAC name is 4-[4-[3-(2-bromo-4-methylphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde.

Molecular Properties

Compound Name4-[4-[3-(2-bromo-4-methylphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde
PubChem CID4742141
Molecular FormulaC22H25BrN2O3
Molecular Weight445.36 g/mol
Exact Mass444.10
IUPAC Name4-[4-[3-(2-bromo-4-methylphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde
SMILESCc1ccc(OCCC(=O)N2CCN(c3ccc(C=O)cc3C)CC2)c(Br)c1
InChIInChI=1S/C22H25BrN2O3/c1-16-3-6-21(19(23)13-16)28-12-7-22(27)25-10-8-24(9-11-25)20-5-4-18(15-26)14-17(20)2/h3-6,13-15H,7-12H2,1-2H3
InChIKeyKCIMTZXQRYZQLO-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

3-methyl-4-[4-[3-(4-methyl-2-nitrophenoxy)propanoyl]piperazin-1-yl]benzaldehyde
CID 4742114
3-methyl-4-[4-[3-(4-methylphenoxy)propanoyl]piperazin-1-yl]benzaldehyde
CID 4742110
4-[4-[3-(2-methoxyphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde
CID 4742142
3-(2-bromo-4-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 119563431
3-(2-bromo-4-methylphenoxy)-1-[4-[2-(4-hydroxyphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 4740245
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride
CID 119520359
3-(2,5-dimethylphenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 27665246
4-[4-[3-(3-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]-3-nitrobenzaldehyde
CID 4742331
1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]pentan-1-one
CID 113079460
1-(azocan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one
CID 55575535
1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]propan-1-one
CID 113079456
1-(4-acetyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one
CID 134035369

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(2-bromo-4-methylphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde?
The IUPAC name of 4-[4-[3-(2-bromo-4-methylphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde (CID 4742141) is 4-[4-[3-(2-bromo-4-methylphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde.
What is the SMILES notation for 4-[4-[3-(2-bromo-4-methylphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde?
The canonical SMILES for 4-[4-[3-(2-bromo-4-methylphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde is Cc1ccc(OCCC(=O)N2CCN(c3ccc(C=O)cc3C)CC2)c(Br)c1.
What is the InChIKey of 4-[4-[3-(2-bromo-4-methylphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde?
The InChIKey is KCIMTZXQRYZQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O3/c1-16-3-6-21(19(23)13-16)28-12-7-22(27)25-10-8-24(9-11-25)20-5-4-18(15-26)14-17(20)2/h3-6,13-15H,7-12H2,1-2H3.
What are the key properties of 4-[4-[3-(2-bromo-4-methylphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde?
4-[4-[3-(2-bromo-4-methylphenoxy)propanoyl]piperazin-1-yl]-3-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-(2-bromo-4-methylphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde is sourced from PubChem (CID 4742141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).