4-(4-benzhydrylpiperazin-1-yl)-3-methylbenzaldehyde

C25H26N2O — CID 2052326

IUPAC4-(4-benzhydrylpiperazin-1-yl)-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H26N2O/c1-20-18-21(19-28)12-13-24(20)26-14-16-27(17-15-26)25(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-13,18-19,25H,14-17H2,1H3
InChIKeySHDVOCVIIYJGDI-UHFFFAOYSA-N
MW370.50 g/mol
LogP4.72
Rot. Bonds5

About 4-(4-benzhydrylpiperazin-1-yl)-3-methylbenzaldehyde

4-(4-benzhydrylpiperazin-1-yl)-3-methylbenzaldehyde (PubChem CID 2052326) has the molecular formula C25H26N2O and a molecular weight of 370.50 g/mol. Its IUPAC name is 4-(4-benzhydrylpiperazin-1-yl)-3-methylbenzaldehyde.

Molecular Properties

Compound Name4-(4-benzhydrylpiperazin-1-yl)-3-methylbenzaldehyde
PubChem CID2052326
Molecular FormulaC25H26N2O
Molecular Weight370.50 g/mol
Exact Mass370.20
IUPAC Name4-(4-benzhydrylpiperazin-1-yl)-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H26N2O/c1-20-18-21(19-28)12-13-24(20)26-14-16-27(17-15-26)25(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-13,18-19,25H,14-17H2,1H3
InChIKeySHDVOCVIIYJGDI-UHFFFAOYSA-N
XLogP4.72
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 54.72
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-benzhydrylpiperazin-1-yl)-3-methylbenzaldehyde?
The IUPAC name of 4-(4-benzhydrylpiperazin-1-yl)-3-methylbenzaldehyde (CID 2052326) is 4-(4-benzhydrylpiperazin-1-yl)-3-methylbenzaldehyde.
What is the SMILES notation for 4-(4-benzhydrylpiperazin-1-yl)-3-methylbenzaldehyde?
The canonical SMILES for 4-(4-benzhydrylpiperazin-1-yl)-3-methylbenzaldehyde is Cc1cc(C=O)ccc1N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-(4-benzhydrylpiperazin-1-yl)-3-methylbenzaldehyde?
The InChIKey is SHDVOCVIIYJGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O/c1-20-18-21(19-28)12-13-24(20)26-14-16-27(17-15-26)25(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-13,18-19,25H,14-17H2,1H3.
What are the key properties of 4-(4-benzhydrylpiperazin-1-yl)-3-methylbenzaldehyde?
4-(4-benzhydrylpiperazin-1-yl)-3-methylbenzaldehyde has a molecular weight of 370.50 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzhydrylpiperazin-1-yl)-3-methylbenzaldehyde is sourced from PubChem (CID 2052326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).