3-[3-(2-oxo-3-propan-2-ylimidazolidin-1-yl)phenyl]butanal

C16H22N2O2 — CID 117438638

IUPAC3-[3-(2-oxo-3-propan-2-ylimidazolidin-1-yl)phenyl]butanal
SMILESCC(CC=O)c1cccc(N2CCN(C(C)C)C2=O)c1
InChIInChI=1S/C16H22N2O2/c1-12(2)17-8-9-18(16(17)20)15-6-4-5-14(11-15)13(3)7-10-19/h4-6,10-13H,7-9H2,1-3H3
InChIKeyIJQHSOXAXRQCCA-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.03
Rot. Bonds5

About 3-[3-(2-oxo-3-propan-2-ylimidazolidin-1-yl)phenyl]butanal

3-[3-(2-oxo-3-propan-2-ylimidazolidin-1-yl)phenyl]butanal (PubChem CID 117438638) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-[3-(2-oxo-3-propan-2-ylimidazolidin-1-yl)phenyl]butanal.

Molecular Properties

Compound Name3-[3-(2-oxo-3-propan-2-ylimidazolidin-1-yl)phenyl]butanal
PubChem CID117438638
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-[3-(2-oxo-3-propan-2-ylimidazolidin-1-yl)phenyl]butanal
SMILESCC(CC=O)c1cccc(N2CCN(C(C)C)C2=O)c1
InChIInChI=1S/C16H22N2O2/c1-12(2)17-8-9-18(16(17)20)15-6-4-5-14(11-15)13(3)7-10-19/h4-6,10-13H,7-9H2,1-3H3
InChIKeyIJQHSOXAXRQCCA-UHFFFAOYSA-N
XLogP3.03
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-oxo-3-propan-2-ylimidazolidin-1-yl)phenyl]butanal?
The IUPAC name of 3-[3-(2-oxo-3-propan-2-ylimidazolidin-1-yl)phenyl]butanal (CID 117438638) is 3-[3-(2-oxo-3-propan-2-ylimidazolidin-1-yl)phenyl]butanal.
What is the SMILES notation for 3-[3-(2-oxo-3-propan-2-ylimidazolidin-1-yl)phenyl]butanal?
The canonical SMILES for 3-[3-(2-oxo-3-propan-2-ylimidazolidin-1-yl)phenyl]butanal is CC(CC=O)c1cccc(N2CCN(C(C)C)C2=O)c1.
What is the InChIKey of 3-[3-(2-oxo-3-propan-2-ylimidazolidin-1-yl)phenyl]butanal?
The InChIKey is IJQHSOXAXRQCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-12(2)17-8-9-18(16(17)20)15-6-4-5-14(11-15)13(3)7-10-19/h4-6,10-13H,7-9H2,1-3H3.
What are the key properties of 3-[3-(2-oxo-3-propan-2-ylimidazolidin-1-yl)phenyl]butanal?
3-[3-(2-oxo-3-propan-2-ylimidazolidin-1-yl)phenyl]butanal has a molecular weight of 274.36 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-oxo-3-propan-2-ylimidazolidin-1-yl)phenyl]butanal is sourced from PubChem (CID 117438638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).