tert-butyl 2-(benzhydrylideneamino)-4-methylpentanoate

C23H29NO2 — CID 72825409

IUPACtert-butyl 2-(benzhydrylideneamino)-4-methylpentanoate
SMILESCC(C)CC(N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H29NO2/c1-17(2)16-20(22(25)26-23(3,4)5)24-21(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20H,16H2,1-5H3
InChIKeyFWECZPHCXUFMLN-UHFFFAOYSA-N
MW351.49 g/mol
LogP5.28
Rot. Bonds6

About tert-butyl 2-(benzhydrylideneamino)-4-methylpentanoate

tert-butyl 2-(benzhydrylideneamino)-4-methylpentanoate (PubChem CID 72825409) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is tert-butyl 2-(benzhydrylideneamino)-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl 2-(benzhydrylideneamino)-4-methylpentanoate
PubChem CID72825409
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Nametert-butyl 2-(benzhydrylideneamino)-4-methylpentanoate
SMILESCC(C)CC(N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H29NO2/c1-17(2)16-20(22(25)26-23(3,4)5)24-21(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20H,16H2,1-5H3
InChIKeyFWECZPHCXUFMLN-UHFFFAOYSA-N
XLogP5.28
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 55.28
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 tert-butyl 2-(benzhydrylideneamino)-4-methylpentanoate?
The IUPAC name of tert-butyl 2-(benzhydrylideneamino)-4-methylpentanoate (CID 72825409) is tert-butyl 2-(benzhydrylideneamino)-4-methylpentanoate.
What is the SMILES notation for tert-butyl 2-(benzhydrylideneamino)-4-methylpentanoate?
The canonical SMILES for tert-butyl 2-(benzhydrylideneamino)-4-methylpentanoate is CC(C)CC(N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(benzhydrylideneamino)-4-methylpentanoate?
The InChIKey is FWECZPHCXUFMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2/c1-17(2)16-20(22(25)26-23(3,4)5)24-21(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20H,16H2,1-5H3.
What are the key properties of tert-butyl 2-(benzhydrylideneamino)-4-methylpentanoate?
tert-butyl 2-(benzhydrylideneamino)-4-methylpentanoate has a molecular weight of 351.49 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(benzhydrylideneamino)-4-methylpentanoate is sourced from PubChem (CID 72825409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).