ethyl 2-(benzhydrylideneamino)-2-ethylbutanoate

C21H25NO2 — CID 10805871

IUPACethyl 2-(benzhydrylideneamino)-2-ethylbutanoate
SMILESCCOC(=O)C(CC)(CC)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25NO2/c1-4-21(5-2,20(23)24-6-3)22-19(17-13-9-7-10-14-17)18-15-11-8-12-16-18/h7-16H,4-6H2,1-3H3
InChIKeyNPRIKFYNCMJHLU-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.65
Rot. Bonds7

About ethyl 2-(benzhydrylideneamino)-2-ethylbutanoate

ethyl 2-(benzhydrylideneamino)-2-ethylbutanoate (PubChem CID 10805871) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is ethyl 2-(benzhydrylideneamino)-2-ethylbutanoate.

Molecular Properties

Compound Nameethyl 2-(benzhydrylideneamino)-2-ethylbutanoate
PubChem CID10805871
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Nameethyl 2-(benzhydrylideneamino)-2-ethylbutanoate
SMILESCCOC(=O)C(CC)(CC)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25NO2/c1-4-21(5-2,20(23)24-6-3)22-19(17-13-9-7-10-14-17)18-15-11-8-12-16-18/h7-16H,4-6H2,1-3H3
InChIKeyNPRIKFYNCMJHLU-UHFFFAOYSA-N
XLogP4.65
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzhydrylideneamino)-2-ethylbutanoate?
The IUPAC name of ethyl 2-(benzhydrylideneamino)-2-ethylbutanoate (CID 10805871) is ethyl 2-(benzhydrylideneamino)-2-ethylbutanoate.
What is the SMILES notation for ethyl 2-(benzhydrylideneamino)-2-ethylbutanoate?
The canonical SMILES for ethyl 2-(benzhydrylideneamino)-2-ethylbutanoate is CCOC(=O)C(CC)(CC)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-(benzhydrylideneamino)-2-ethylbutanoate?
The InChIKey is NPRIKFYNCMJHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-4-21(5-2,20(23)24-6-3)22-19(17-13-9-7-10-14-17)18-15-11-8-12-16-18/h7-16H,4-6H2,1-3H3.
What are the key properties of ethyl 2-(benzhydrylideneamino)-2-ethylbutanoate?
ethyl 2-(benzhydrylideneamino)-2-ethylbutanoate has a molecular weight of 323.44 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzhydrylideneamino)-2-ethylbutanoate is sourced from PubChem (CID 10805871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).