1-(2-aminophenyl)ethanone;benzaldehyde;2,4-bis[2-(benzylideneamino)phenyl]pentan-3-one

C46H43N3O3 — CID 175287674

IUPAC1-(2-aminophenyl)ethanone;benzaldehyde;2,4-bis[2-(benzylideneamino)phenyl]pentan-3-one
SMILESCC(=O)c1ccccc1N.CC(C(=O)C(C)c1ccccc1/N=C/c1ccccc1)c1ccccc1/N=C/c1ccccc1.O=Cc1ccccc1
InChIInChI=1S/C31H28N2O.C8H9NO.C7H6O/c1-23(27-17-9-11-19-29(27)32-21-25-13-5-3-6-14-25)31(34)24(2)28-18-10-12-20-30(28)33-22-26-15-7-4-8-16-26;1-6(10)7-4-2-3-5-8(7)9;8-6-7-4-2-1-3-5-7/h3-24H,1-2H3;2-5H,9H2,1H3;1-6H/b32-21+,33-22+;;
InChIKeyUYMRVUAOBMFSEU-RYKQHHOKSA-N
MW685.87 g/mol
LogP10.63
Rot. Bonds10

About 1-(2-aminophenyl)ethanone;benzaldehyde;2,4-bis[2-(benzylideneamino)phenyl]pentan-3-one

1-(2-aminophenyl)ethanone;benzaldehyde;2,4-bis[2-(benzylideneamino)phenyl]pentan-3-one (PubChem CID 175287674) has the molecular formula C46H43N3O3 and a molecular weight of 685.87 g/mol. Its IUPAC name is 1-(2-aminophenyl)ethanone;benzaldehyde;2,4-bis[2-(benzylideneamino)phenyl]pentan-3-one.

Molecular Properties

Compound Name1-(2-aminophenyl)ethanone;benzaldehyde;2,4-bis[2-(benzylideneamino)phenyl]pentan-3-one
PubChem CID175287674
Molecular FormulaC46H43N3O3
Molecular Weight685.87 g/mol
Exact Mass685.33
IUPAC Name1-(2-aminophenyl)ethanone;benzaldehyde;2,4-bis[2-(benzylideneamino)phenyl]pentan-3-one
SMILESCC(=O)c1ccccc1N.CC(C(=O)C(C)c1ccccc1/N=C/c1ccccc1)c1ccccc1/N=C/c1ccccc1.O=Cc1ccccc1
InChIInChI=1S/C31H28N2O.C8H9NO.C7H6O/c1-23(27-17-9-11-19-29(27)32-21-25-13-5-3-6-14-25)31(34)24(2)28-18-10-12-20-30(28)33-22-26-15-7-4-8-16-26;1-6(10)7-4-2-3-5-8(7)9;8-6-7-4-2-1-3-5-7/h3-24H,1-2H3;2-5H,9H2,1H3;1-6H/b32-21+,33-22+;;
InChIKeyUYMRVUAOBMFSEU-RYKQHHOKSA-N
XLogP10.63
TPSA101.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.87
LogP ≤ 510.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-(2-aminophenyl)ethanone;benzaldehyde;2,4-bis[2-(benzylideneamino)phenyl]pentan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-aminophenyl)-2-[2-(benzylideneamino)phenyl]ethane-1,2-dione
CID 141258297
2-(benzylideneamino)benzamide
CID 794805
2,4-bis(3-amino-2-methylphenyl)pentan-3-one
CID 175239812
acetyl chloride;benzaldehyde
CID 88812659
3-(2-acetylphenyl)butan-2-one
CID 171562891
2-bromoaniline;N-(2-bromophenyl)-1-(4-octylphenyl)methanimine;4-octylbenzaldehyde
CID 160518913
1-(2-aminophenyl)ethanone;pyridine-4-carboxylic acid
CID 70522461
N'-(2-acetylphenyl)methanimidamide;toluene
CID 142061937
benzaldehyde;ethane;methanol
CID 143448374
benzaldehyde;carbonic acid;hydrate
CID 173060917
benzaldehyde;ethane
CID 54495732
N-(2-acetylphenyl)methanimidate
CID 164787794

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenyl)ethanone;benzaldehyde;2,4-bis[2-(benzylideneamino)phenyl]pentan-3-one?
The IUPAC name of 1-(2-aminophenyl)ethanone;benzaldehyde;2,4-bis[2-(benzylideneamino)phenyl]pentan-3-one (CID 175287674) is 1-(2-aminophenyl)ethanone;benzaldehyde;2,4-bis[2-(benzylideneamino)phenyl]pentan-3-one.
What is the SMILES notation for 1-(2-aminophenyl)ethanone;benzaldehyde;2,4-bis[2-(benzylideneamino)phenyl]pentan-3-one?
The canonical SMILES for 1-(2-aminophenyl)ethanone;benzaldehyde;2,4-bis[2-(benzylideneamino)phenyl]pentan-3-one is CC(=O)c1ccccc1N.CC(C(=O)C(C)c1ccccc1/N=C/c1ccccc1)c1ccccc1/N=C/c1ccccc1.O=Cc1ccccc1.
What is the InChIKey of 1-(2-aminophenyl)ethanone;benzaldehyde;2,4-bis[2-(benzylideneamino)phenyl]pentan-3-one?
The InChIKey is UYMRVUAOBMFSEU-RYKQHHOKSA-N. The full InChI is InChI=1S/C31H28N2O.C8H9NO.C7H6O/c1-23(27-17-9-11-19-29(27)32-21-25-13-5-3-6-14-25)31(34)24(2)28-18-10-12-20-30(28)33-22-26-15-7-4-8-16-26;1-6(10)7-4-2-3-5-8(7)9;8-6-7-4-2-1-3-5-7/h3-24H,1-2H3;2-5H,9H2,1H3;1-6H/b32-21+,33-22+;;.
What are the key properties of 1-(2-aminophenyl)ethanone;benzaldehyde;2,4-bis[2-(benzylideneamino)phenyl]pentan-3-one?
1-(2-aminophenyl)ethanone;benzaldehyde;2,4-bis[2-(benzylideneamino)phenyl]pentan-3-one has a molecular weight of 685.87 g/mol, XLogP of 10.63, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenyl)ethanone;benzaldehyde;2,4-bis[2-(benzylideneamino)phenyl]pentan-3-one is sourced from PubChem (CID 175287674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).