4-[4-[(1R)-1-(4-methoxyphenyl)ethyl]piperazin-1-yl]-3-methylbenzaldehyde

C21H26N2O2 — CID 2052304

IUPAC4-[4-[(1R)-1-(4-methoxyphenyl)ethyl]piperazin-1-yl]-3-methylbenzaldehyde
SMILESCOc1ccc([C@@H](C)N2CCN(c3ccc(C=O)cc3C)CC2)cc1
InChIInChI=1S/C21H26N2O2/c1-16-14-18(15-24)4-9-21(16)23-12-10-22(11-13-23)17(2)19-5-7-20(25-3)8-6-19/h4-9,14-15,17H,10-13H2,1-3H3/t17-/m1/s1
InChIKeyMVSVAMUIMXZBNU-QGZVFWFLSA-N
MW338.45 g/mol
LogP3.70
Rot. Bonds5

About 4-[4-[(1R)-1-(4-methoxyphenyl)ethyl]piperazin-1-yl]-3-methylbenzaldehyde

4-[4-[(1R)-1-(4-methoxyphenyl)ethyl]piperazin-1-yl]-3-methylbenzaldehyde (PubChem CID 2052304) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 4-[4-[(1R)-1-(4-methoxyphenyl)ethyl]piperazin-1-yl]-3-methylbenzaldehyde.

Molecular Properties

Compound Name4-[4-[(1R)-1-(4-methoxyphenyl)ethyl]piperazin-1-yl]-3-methylbenzaldehyde
PubChem CID2052304
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name4-[4-[(1R)-1-(4-methoxyphenyl)ethyl]piperazin-1-yl]-3-methylbenzaldehyde
SMILESCOc1ccc([C@@H](C)N2CCN(c3ccc(C=O)cc3C)CC2)cc1
InChIInChI=1S/C21H26N2O2/c1-16-14-18(15-24)4-9-21(16)23-12-10-22(11-13-23)17(2)19-5-7-20(25-3)8-6-19/h4-9,14-15,17H,10-13H2,1-3H3/t17-/m1/s1
InChIKeyMVSVAMUIMXZBNU-QGZVFWFLSA-N
XLogP3.70
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(1R)-1-(4-methoxyphenyl)ethyl]piperazin-1-yl]-3-methylbenzaldehyde?
The IUPAC name of 4-[4-[(1R)-1-(4-methoxyphenyl)ethyl]piperazin-1-yl]-3-methylbenzaldehyde (CID 2052304) is 4-[4-[(1R)-1-(4-methoxyphenyl)ethyl]piperazin-1-yl]-3-methylbenzaldehyde.
What is the SMILES notation for 4-[4-[(1R)-1-(4-methoxyphenyl)ethyl]piperazin-1-yl]-3-methylbenzaldehyde?
The canonical SMILES for 4-[4-[(1R)-1-(4-methoxyphenyl)ethyl]piperazin-1-yl]-3-methylbenzaldehyde is COc1ccc([C@@H](C)N2CCN(c3ccc(C=O)cc3C)CC2)cc1.
What is the InChIKey of 4-[4-[(1R)-1-(4-methoxyphenyl)ethyl]piperazin-1-yl]-3-methylbenzaldehyde?
The InChIKey is MVSVAMUIMXZBNU-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-16-14-18(15-24)4-9-21(16)23-12-10-22(11-13-23)17(2)19-5-7-20(25-3)8-6-19/h4-9,14-15,17H,10-13H2,1-3H3/t17-/m1/s1.
What are the key properties of 4-[4-[(1R)-1-(4-methoxyphenyl)ethyl]piperazin-1-yl]-3-methylbenzaldehyde?
4-[4-[(1R)-1-(4-methoxyphenyl)ethyl]piperazin-1-yl]-3-methylbenzaldehyde has a molecular weight of 338.45 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R)-1-(4-methoxyphenyl)ethyl]piperazin-1-yl]-3-methylbenzaldehyde is sourced from PubChem (CID 2052304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).