tert-butyl 2-(benzhydrylideneamino)octanoate

C25H33NO2 — CID 85399010

IUPACtert-butyl 2-(benzhydrylideneamino)octanoate
SMILESCCCCCCC(N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H33NO2/c1-5-6-7-14-19-22(24(27)28-25(2,3)4)26-23(20-15-10-8-11-16-20)21-17-12-9-13-18-21/h8-13,15-18,22H,5-7,14,19H2,1-4H3
InChIKeyVCUGCVHBRDLCFW-UHFFFAOYSA-N
MW379.54 g/mol
LogP6.20
Rot. Bonds9

About tert-butyl 2-(benzhydrylideneamino)octanoate

tert-butyl 2-(benzhydrylideneamino)octanoate (PubChem CID 85399010) has the molecular formula C25H33NO2 and a molecular weight of 379.54 g/mol. Its IUPAC name is tert-butyl 2-(benzhydrylideneamino)octanoate.

Molecular Properties

Compound Nametert-butyl 2-(benzhydrylideneamino)octanoate
PubChem CID85399010
Molecular FormulaC25H33NO2
Molecular Weight379.54 g/mol
Exact Mass379.25
IUPAC Nametert-butyl 2-(benzhydrylideneamino)octanoate
SMILESCCCCCCC(N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H33NO2/c1-5-6-7-14-19-22(24(27)28-25(2,3)4)26-23(20-15-10-8-11-16-20)21-17-12-9-13-18-21/h8-13,15-18,22H,5-7,14,19H2,1-4H3
InChIKeyVCUGCVHBRDLCFW-UHFFFAOYSA-N
XLogP6.20
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(benzhydrylideneamino)octanoate?
The IUPAC name of tert-butyl 2-(benzhydrylideneamino)octanoate (CID 85399010) is tert-butyl 2-(benzhydrylideneamino)octanoate.
What is the SMILES notation for tert-butyl 2-(benzhydrylideneamino)octanoate?
The canonical SMILES for tert-butyl 2-(benzhydrylideneamino)octanoate is CCCCCCC(N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(benzhydrylideneamino)octanoate?
The InChIKey is VCUGCVHBRDLCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO2/c1-5-6-7-14-19-22(24(27)28-25(2,3)4)26-23(20-15-10-8-11-16-20)21-17-12-9-13-18-21/h8-13,15-18,22H,5-7,14,19H2,1-4H3.
What are the key properties of tert-butyl 2-(benzhydrylideneamino)octanoate?
tert-butyl 2-(benzhydrylideneamino)octanoate has a molecular weight of 379.54 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(benzhydrylideneamino)octanoate is sourced from PubChem (CID 85399010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).