4-[[1-(oxolan-3-yl)piperidin-4-ylidene]methyl]-2-pyrrolidin-1-ylbenzaldehyde

C21H28N2O2 — CID 71506597

IUPAC4-[[1-(oxolan-3-yl)piperidin-4-ylidene]methyl]-2-pyrrolidin-1-ylbenzaldehyde
SMILESO=Cc1ccc(C=C2CCN(C3CCOC3)CC2)cc1N1CCCC1
InChIInChI=1S/C21H28N2O2/c24-15-19-4-3-18(14-21(19)23-8-1-2-9-23)13-17-5-10-22(11-6-17)20-7-12-25-16-20/h3-4,13-15,20H,1-2,5-12,16H2
InChIKeyUIZMSRPUSMCYDS-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.37
Rot. Bonds4

About 4-[[1-(oxolan-3-yl)piperidin-4-ylidene]methyl]-2-pyrrolidin-1-ylbenzaldehyde

4-[[1-(oxolan-3-yl)piperidin-4-ylidene]methyl]-2-pyrrolidin-1-ylbenzaldehyde (PubChem CID 71506597) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 4-[[1-(oxolan-3-yl)piperidin-4-ylidene]methyl]-2-pyrrolidin-1-ylbenzaldehyde.

Molecular Properties

Compound Name4-[[1-(oxolan-3-yl)piperidin-4-ylidene]methyl]-2-pyrrolidin-1-ylbenzaldehyde
PubChem CID71506597
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name4-[[1-(oxolan-3-yl)piperidin-4-ylidene]methyl]-2-pyrrolidin-1-ylbenzaldehyde
SMILESO=Cc1ccc(C=C2CCN(C3CCOC3)CC2)cc1N1CCCC1
InChIInChI=1S/C21H28N2O2/c24-15-19-4-3-18(14-21(19)23-8-1-2-9-23)13-17-5-10-22(11-6-17)20-7-12-25-16-20/h3-4,13-15,20H,1-2,5-12,16H2
InChIKeyUIZMSRPUSMCYDS-UHFFFAOYSA-N
XLogP3.37
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.37
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-[[1-(oxolan-3-yl)piperidin-4-ylidene]methyl]-2-pyrrolidin-1-ylbenzaldehyde?
The IUPAC name of 4-[[1-(oxolan-3-yl)piperidin-4-ylidene]methyl]-2-pyrrolidin-1-ylbenzaldehyde (CID 71506597) is 4-[[1-(oxolan-3-yl)piperidin-4-ylidene]methyl]-2-pyrrolidin-1-ylbenzaldehyde.
What is the SMILES notation for 4-[[1-(oxolan-3-yl)piperidin-4-ylidene]methyl]-2-pyrrolidin-1-ylbenzaldehyde?
The canonical SMILES for 4-[[1-(oxolan-3-yl)piperidin-4-ylidene]methyl]-2-pyrrolidin-1-ylbenzaldehyde is O=Cc1ccc(C=C2CCN(C3CCOC3)CC2)cc1N1CCCC1.
What is the InChIKey of 4-[[1-(oxolan-3-yl)piperidin-4-ylidene]methyl]-2-pyrrolidin-1-ylbenzaldehyde?
The InChIKey is UIZMSRPUSMCYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c24-15-19-4-3-18(14-21(19)23-8-1-2-9-23)13-17-5-10-22(11-6-17)20-7-12-25-16-20/h3-4,13-15,20H,1-2,5-12,16H2.
What are the key properties of 4-[[1-(oxolan-3-yl)piperidin-4-ylidene]methyl]-2-pyrrolidin-1-ylbenzaldehyde?
4-[[1-(oxolan-3-yl)piperidin-4-ylidene]methyl]-2-pyrrolidin-1-ylbenzaldehyde has a molecular weight of 340.47 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(oxolan-3-yl)piperidin-4-ylidene]methyl]-2-pyrrolidin-1-ylbenzaldehyde is sourced from PubChem (CID 71506597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).