2-(3-phenacyliminobutan-2-ylideneamino)-1-phenylethanone

C20H20N2O2 — CID 58611626

IUPAC2-(3-phenacyliminobutan-2-ylideneamino)-1-phenylethanone
SMILESCC(=N\CC(=O)c1ccccc1)/C(C)=N/CC(=O)c1ccccc1
InChIInChI=1S/C20H20N2O2/c1-15(21-13-19(23)17-9-5-3-6-10-17)16(2)22-14-20(24)18-11-7-4-8-12-18/h3-12H,13-14H2,1-2H3/b21-15+,22-16+
InChIKeyKRFOMSFBRUIAFG-YHARCJFQSA-N
MW320.39 g/mol
LogP3.67
Rot. Bonds7

About 2-(3-phenacyliminobutan-2-ylideneamino)-1-phenylethanone

2-(3-phenacyliminobutan-2-ylideneamino)-1-phenylethanone (PubChem CID 58611626) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-(3-phenacyliminobutan-2-ylideneamino)-1-phenylethanone.

Molecular Properties

Compound Name2-(3-phenacyliminobutan-2-ylideneamino)-1-phenylethanone
PubChem CID58611626
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name2-(3-phenacyliminobutan-2-ylideneamino)-1-phenylethanone
SMILESCC(=N\CC(=O)c1ccccc1)/C(C)=N/CC(=O)c1ccccc1
InChIInChI=1S/C20H20N2O2/c1-15(21-13-19(23)17-9-5-3-6-10-17)16(2)22-14-20(24)18-11-7-4-8-12-18/h3-12H,13-14H2,1-2H3/b21-15+,22-16+
InChIKeyKRFOMSFBRUIAFG-YHARCJFQSA-N
XLogP3.67
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-phenacyliminobutan-2-ylideneamino)-1-phenylethanone?
The IUPAC name of 2-(3-phenacyliminobutan-2-ylideneamino)-1-phenylethanone (CID 58611626) is 2-(3-phenacyliminobutan-2-ylideneamino)-1-phenylethanone.
What is the SMILES notation for 2-(3-phenacyliminobutan-2-ylideneamino)-1-phenylethanone?
The canonical SMILES for 2-(3-phenacyliminobutan-2-ylideneamino)-1-phenylethanone is CC(=N\CC(=O)c1ccccc1)/C(C)=N/CC(=O)c1ccccc1.
What is the InChIKey of 2-(3-phenacyliminobutan-2-ylideneamino)-1-phenylethanone?
The InChIKey is KRFOMSFBRUIAFG-YHARCJFQSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-15(21-13-19(23)17-9-5-3-6-10-17)16(2)22-14-20(24)18-11-7-4-8-12-18/h3-12H,13-14H2,1-2H3/b21-15+,22-16+.
What are the key properties of 2-(3-phenacyliminobutan-2-ylideneamino)-1-phenylethanone?
2-(3-phenacyliminobutan-2-ylideneamino)-1-phenylethanone has a molecular weight of 320.39 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenacyliminobutan-2-ylideneamino)-1-phenylethanone is sourced from PubChem (CID 58611626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).