2-(3,4-dimethoxyphenyl)acetaldehyde;1,2-dimethyl-4-[4-(4-methylphenyl)sulfanyloxyphenyl]piperazine

C29H36N2O4S — CID 145113009

IUPAC2-(3,4-dimethoxyphenyl)acetaldehyde;1,2-dimethyl-4-[4-(4-methylphenyl)sulfanyloxyphenyl]piperazine
SMILESCOc1ccc(CC=O)cc1OC.Cc1ccc(SOc2ccc(N3CCN(C)C(C)C3)cc2)cc1
InChIInChI=1S/C19H24N2OS.C10H12O3/c1-15-4-10-19(11-5-15)23-22-18-8-6-17(7-9-18)21-13-12-20(3)16(2)14-21;1-12-9-4-3-8(5-6-11)7-10(9)13-2/h4-11,16H,12-14H2,1-3H3;3-4,6-7H,5H2,1-2H3
InChIKeyCQPNSXYLLCSWJJ-UHFFFAOYSA-N
MW508.68 g/mol
LogP5.67
Rot. Bonds8

About 2-(3,4-dimethoxyphenyl)acetaldehyde;1,2-dimethyl-4-[4-(4-methylphenyl)sulfanyloxyphenyl]piperazine

2-(3,4-dimethoxyphenyl)acetaldehyde;1,2-dimethyl-4-[4-(4-methylphenyl)sulfanyloxyphenyl]piperazine (PubChem CID 145113009) has the molecular formula C29H36N2O4S and a molecular weight of 508.68 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)acetaldehyde;1,2-dimethyl-4-[4-(4-methylphenyl)sulfanyloxyphenyl]piperazine.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)acetaldehyde;1,2-dimethyl-4-[4-(4-methylphenyl)sulfanyloxyphenyl]piperazine
PubChem CID145113009
Molecular FormulaC29H36N2O4S
Molecular Weight508.68 g/mol
Exact Mass508.24
IUPAC Name2-(3,4-dimethoxyphenyl)acetaldehyde;1,2-dimethyl-4-[4-(4-methylphenyl)sulfanyloxyphenyl]piperazine
SMILESCOc1ccc(CC=O)cc1OC.Cc1ccc(SOc2ccc(N3CCN(C)C(C)C3)cc2)cc1
InChIInChI=1S/C19H24N2OS.C10H12O3/c1-15-4-10-19(11-5-15)23-22-18-8-6-17(7-9-18)21-13-12-20(3)16(2)14-21;1-12-9-4-3-8(5-6-11)7-10(9)13-2/h4-11,16H,12-14H2,1-3H3;3-4,6-7H,5H2,1-2H3
InChIKeyCQPNSXYLLCSWJJ-UHFFFAOYSA-N
XLogP5.67
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.68
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-1-[5-[4-(4-methylphenyl)sulfanyloxyphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 145113067
1-[(3,4-dimethoxyphenyl)methyl]-4-[4-[4-(trifluoromethoxy)phenyl]sulfanyloxyphenyl]piperazine;propane
CID 145113172
4-[4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]phenoxy]sulfanylbenzonitrile
CID 145112927
2-(3,4-dimethoxyphenyl)-1-[4-[4-(4-pyridin-3-ylphenyl)sulfanyloxyphenyl]piperazin-1-yl]ethanone;ethane
CID 145112937
2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylpiperazin-1-yl)ethanone
CID 110741082
4-(3,4-dimethylpiperazin-1-yl)benzaldehyde
CID 63609039
3-(3,4-dimethoxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one
CID 113075310
3-(3,4-dimethoxyphenyl)-7-[(3S)-3,4-dimethylpiperazin-1-yl]-3,4-dihydroisochromen-1-one
CID 141374727
1-[[3-methoxy-4-(4-methylphenyl)sulfanyloxyphenyl]methyl]-4-phenylpiperidine
CID 145113262
2-(4-methylphenyl)acetaldehyde;1,2,3-trimethoxy-5-methylbenzene
CID 174802138
ethane;3-methoxy-4-(4-methylphenyl)sulfanyloxybenzaldehyde;propane
CID 145113229
2-[4-[4-(3,4-dimethoxyphenyl)phenyl]piperazin-1-yl]acetaldehyde
CID 137460118

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)acetaldehyde;1,2-dimethyl-4-[4-(4-methylphenyl)sulfanyloxyphenyl]piperazine?
The IUPAC name of 2-(3,4-dimethoxyphenyl)acetaldehyde;1,2-dimethyl-4-[4-(4-methylphenyl)sulfanyloxyphenyl]piperazine (CID 145113009) is 2-(3,4-dimethoxyphenyl)acetaldehyde;1,2-dimethyl-4-[4-(4-methylphenyl)sulfanyloxyphenyl]piperazine.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)acetaldehyde;1,2-dimethyl-4-[4-(4-methylphenyl)sulfanyloxyphenyl]piperazine?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)acetaldehyde;1,2-dimethyl-4-[4-(4-methylphenyl)sulfanyloxyphenyl]piperazine is COc1ccc(CC=O)cc1OC.Cc1ccc(SOc2ccc(N3CCN(C)C(C)C3)cc2)cc1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)acetaldehyde;1,2-dimethyl-4-[4-(4-methylphenyl)sulfanyloxyphenyl]piperazine?
The InChIKey is CQPNSXYLLCSWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2OS.C10H12O3/c1-15-4-10-19(11-5-15)23-22-18-8-6-17(7-9-18)21-13-12-20(3)16(2)14-21;1-12-9-4-3-8(5-6-11)7-10(9)13-2/h4-11,16H,12-14H2,1-3H3;3-4,6-7H,5H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)acetaldehyde;1,2-dimethyl-4-[4-(4-methylphenyl)sulfanyloxyphenyl]piperazine?
2-(3,4-dimethoxyphenyl)acetaldehyde;1,2-dimethyl-4-[4-(4-methylphenyl)sulfanyloxyphenyl]piperazine has a molecular weight of 508.68 g/mol, XLogP of 5.67, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)acetaldehyde;1,2-dimethyl-4-[4-(4-methylphenyl)sulfanyloxyphenyl]piperazine is sourced from PubChem (CID 145113009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).