2-[4-(phenacylideneamino)butylimino]-1-phenylethanone

C20H20N2O2 — CID 102036935

IUPAC2-[4-(phenacylideneamino)butylimino]-1-phenylethanone
SMILESO=C(/C=N/CCCC/N=C/C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H20N2O2/c23-19(17-9-3-1-4-10-17)15-21-13-7-8-14-22-16-20(24)18-11-5-2-6-12-18/h1-6,9-12,15-16H,7-8,13-14H2/b21-15+,22-16+
InChIKeyWCHUUWPHMNZIFR-YHARCJFQSA-N
MW320.39 g/mol
LogP3.67
Rot. Bonds9

About 2-[4-(phenacylideneamino)butylimino]-1-phenylethanone

2-[4-(phenacylideneamino)butylimino]-1-phenylethanone (PubChem CID 102036935) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-[4-(phenacylideneamino)butylimino]-1-phenylethanone.

Molecular Properties

Compound Name2-[4-(phenacylideneamino)butylimino]-1-phenylethanone
PubChem CID102036935
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name2-[4-(phenacylideneamino)butylimino]-1-phenylethanone
SMILESO=C(/C=N/CCCC/N=C/C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H20N2O2/c23-19(17-9-3-1-4-10-17)15-21-13-7-8-14-22-16-20(24)18-11-5-2-6-12-18/h1-6,9-12,15-16H,7-8,13-14H2/b21-15+,22-16+
InChIKeyWCHUUWPHMNZIFR-YHARCJFQSA-N
XLogP3.67
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

azane;2-hydroxyimino-1-phenylethanone
CID 172864672
formaldehyde;2-hydroxyimino-1-phenylethanone
CID 174600728
phenacylidenetungsten
CID 139264471
1-amino-3-[(E)-phenacylideneamino]urea
CID 163184752
2-(phenylhydrazinylidene)-1-[4-[2-(phenylhydrazinylidene)acetyl]phenyl]ethanone
CID 2749285
2-oxo-2-phenylethanethial;hydrofluoride
CID 174571651
4-[2-[(4-oxo-4-phenylbutylidene)amino]ethylimino]-1-phenylbutan-1-one
CID 71435376
(Z)-1-phenylpent-2-en-1-one
CID 91998885
CID 135030986
CID 135030986
bis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);zinc
CID 5369713
N-methylmethanamine;2-oxo-2-phenylacetaldehyde
CID 174528822
λ2-plumbane;4-oxo-4-phenylbut-2-enoic acid
CID 173413891

Frequently Asked Questions

What is the IUPAC name of 2-[4-(phenacylideneamino)butylimino]-1-phenylethanone?
The IUPAC name of 2-[4-(phenacylideneamino)butylimino]-1-phenylethanone (CID 102036935) is 2-[4-(phenacylideneamino)butylimino]-1-phenylethanone.
What is the SMILES notation for 2-[4-(phenacylideneamino)butylimino]-1-phenylethanone?
The canonical SMILES for 2-[4-(phenacylideneamino)butylimino]-1-phenylethanone is O=C(/C=N/CCCC/N=C/C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[4-(phenacylideneamino)butylimino]-1-phenylethanone?
The InChIKey is WCHUUWPHMNZIFR-YHARCJFQSA-N. The full InChI is InChI=1S/C20H20N2O2/c23-19(17-9-3-1-4-10-17)15-21-13-7-8-14-22-16-20(24)18-11-5-2-6-12-18/h1-6,9-12,15-16H,7-8,13-14H2/b21-15+,22-16+.
What are the key properties of 2-[4-(phenacylideneamino)butylimino]-1-phenylethanone?
2-[4-(phenacylideneamino)butylimino]-1-phenylethanone has a molecular weight of 320.39 g/mol, XLogP of 3.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(phenacylideneamino)butylimino]-1-phenylethanone is sourced from PubChem (CID 102036935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).