4-[4-[1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]-2-methylbenzaldehyde

C22H28N2O — CID 2771261

IUPAC4-[4-[1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]-2-methylbenzaldehyde
SMILESCc1ccc(C(C)N2CCN(c3ccc(C=O)c(C)c3)CC2)cc1C
InChIInChI=1S/C22H28N2O/c1-16-5-6-20(13-17(16)2)19(4)23-9-11-24(12-10-23)22-8-7-21(15-25)18(3)14-22/h5-8,13-15,19H,9-12H2,1-4H3
InChIKeyLGUVGSCHKXDHLN-UHFFFAOYSA-N
MW336.48 g/mol
LogP4.31
Rot. Bonds4

About 4-[4-[1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]-2-methylbenzaldehyde

4-[4-[1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]-2-methylbenzaldehyde (PubChem CID 2771261) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is 4-[4-[1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]-2-methylbenzaldehyde.

Molecular Properties

Compound Name4-[4-[1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]-2-methylbenzaldehyde
PubChem CID2771261
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name4-[4-[1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]-2-methylbenzaldehyde
SMILESCc1ccc(C(C)N2CCN(c3ccc(C=O)c(C)c3)CC2)cc1C
InChIInChI=1S/C22H28N2O/c1-16-5-6-20(13-17(16)2)19(4)23-9-11-24(12-10-23)22-8-7-21(15-25)18(3)14-22/h5-8,13-15,19H,9-12H2,1-4H3
InChIKeyLGUVGSCHKXDHLN-UHFFFAOYSA-N
XLogP4.31
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]-2-methylbenzaldehyde?
The IUPAC name of 4-[4-[1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]-2-methylbenzaldehyde (CID 2771261) is 4-[4-[1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]-2-methylbenzaldehyde.
What is the SMILES notation for 4-[4-[1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]-2-methylbenzaldehyde?
The canonical SMILES for 4-[4-[1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]-2-methylbenzaldehyde is Cc1ccc(C(C)N2CCN(c3ccc(C=O)c(C)c3)CC2)cc1C.
What is the InChIKey of 4-[4-[1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]-2-methylbenzaldehyde?
The InChIKey is LGUVGSCHKXDHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O/c1-16-5-6-20(13-17(16)2)19(4)23-9-11-24(12-10-23)22-8-7-21(15-25)18(3)14-22/h5-8,13-15,19H,9-12H2,1-4H3.
What are the key properties of 4-[4-[1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]-2-methylbenzaldehyde?
4-[4-[1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]-2-methylbenzaldehyde has a molecular weight of 336.48 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]-2-methylbenzaldehyde is sourced from PubChem (CID 2771261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).