2-(benzhydrylideneamino)butanoate

C17H16NO2- — CID 23167400

IUPAC2-(benzhydrylideneamino)butanoate
SMILESCCC(N=C(c1ccccc1)c1ccccc1)C(=O)[O-]
InChIInChI=1S/C17H17NO2/c1-2-15(17(19)20)18-16(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3,(H,19,20)/p-1
InChIKeyCQMHHTIJVQGJPA-UHFFFAOYSA-M
MW266.32 g/mol
LogP2.05
Rot. Bonds5

About 2-(benzhydrylideneamino)butanoate

2-(benzhydrylideneamino)butanoate (PubChem CID 23167400) has the molecular formula C17H16NO2- and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-(benzhydrylideneamino)butanoate.

Molecular Properties

Compound Name2-(benzhydrylideneamino)butanoate
PubChem CID23167400
Molecular FormulaC17H16NO2-
Molecular Weight266.32 g/mol
Exact Mass266.12
IUPAC Name2-(benzhydrylideneamino)butanoate
SMILESCCC(N=C(c1ccccc1)c1ccccc1)C(=O)[O-]
InChIInChI=1S/C17H17NO2/c1-2-15(17(19)20)18-16(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3,(H,19,20)/p-1
InChIKeyCQMHHTIJVQGJPA-UHFFFAOYSA-M
XLogP2.05
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(benzhydrylideneamino)-4-methylpentanoic acid
CID 87285851
ethyl 2-(benzhydrylideneamino)pentanoate
CID 58898498
2-(benzhydrylideneamino)butanedioic acid
CID 87406394
3-(benzhydrylideneamino)-4-phenylbutan-2-one
CID 22967228
(2R)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoic acid
CID 102180330
sodium 2-benzoylbutanoate
CID 67926417
aluminum tris(2-benzoylbutanoate)
CID 157191981
methyl 2-(benzhydrylideneamino)hept-4-ynoate
CID 10947131
2-(benzhydrylideneamino)-4-fluoro-4-methylheptanoic acid
CID 118879517
2-(benzhydrylideneamino)butanenitrile
CID 24977176
tert-butyl (2R)-2-(benzhydrylideneamino)hexanoate
CID 102116067
methyl (2S,4S)-2-(benzhydrylideneamino)-4-nitropentanoate
CID 102216090

Frequently Asked Questions

What is the IUPAC name of 2-(benzhydrylideneamino)butanoate?
The IUPAC name of 2-(benzhydrylideneamino)butanoate (CID 23167400) is 2-(benzhydrylideneamino)butanoate.
What is the SMILES notation for 2-(benzhydrylideneamino)butanoate?
The canonical SMILES for 2-(benzhydrylideneamino)butanoate is CCC(N=C(c1ccccc1)c1ccccc1)C(=O)[O-].
What is the InChIKey of 2-(benzhydrylideneamino)butanoate?
The InChIKey is CQMHHTIJVQGJPA-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17NO2/c1-2-15(17(19)20)18-16(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3,(H,19,20)/p-1.
What are the key properties of 2-(benzhydrylideneamino)butanoate?
2-(benzhydrylideneamino)butanoate has a molecular weight of 266.32 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydrylideneamino)butanoate is sourced from PubChem (CID 23167400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).