4-(4-methylpiperazin-1-yl)-3-phenylbenzaldehyde

C18H20N2O — CID 11482900

IUPAC4-(4-methylpiperazin-1-yl)-3-phenylbenzaldehyde
SMILESCN1CCN(c2ccc(C=O)cc2-c2ccccc2)CC1
InChIInChI=1S/C18H20N2O/c1-19-9-11-20(12-10-19)18-8-7-15(14-21)13-17(18)16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3
InChIKeySOEPLKIFGZOWNO-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.92
Rot. Bonds3

About 4-(4-methylpiperazin-1-yl)-3-phenylbenzaldehyde

4-(4-methylpiperazin-1-yl)-3-phenylbenzaldehyde (PubChem CID 11482900) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-3-phenylbenzaldehyde.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-3-phenylbenzaldehyde
PubChem CID11482900
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name4-(4-methylpiperazin-1-yl)-3-phenylbenzaldehyde
SMILESCN1CCN(c2ccc(C=O)cc2-c2ccccc2)CC1
InChIInChI=1S/C18H20N2O/c1-19-9-11-20(12-10-19)18-8-7-15(14-21)13-17(18)16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3
InChIKeySOEPLKIFGZOWNO-UHFFFAOYSA-N
XLogP2.92
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.92
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-methylpiperazin-1-yl)-3-phenylbenzaldehyde?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-3-phenylbenzaldehyde (CID 11482900) is 4-(4-methylpiperazin-1-yl)-3-phenylbenzaldehyde.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-3-phenylbenzaldehyde?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-3-phenylbenzaldehyde is CN1CCN(c2ccc(C=O)cc2-c2ccccc2)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-3-phenylbenzaldehyde?
The InChIKey is SOEPLKIFGZOWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-19-9-11-20(12-10-19)18-8-7-15(14-21)13-17(18)16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3.
What are the key properties of 4-(4-methylpiperazin-1-yl)-3-phenylbenzaldehyde?
4-(4-methylpiperazin-1-yl)-3-phenylbenzaldehyde has a molecular weight of 280.37 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-3-phenylbenzaldehyde is sourced from PubChem (CID 11482900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).