3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 2-(cyclohexylamino)acetate

C25H41NO3 — CID 2246356

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 2-(cyclohexylamino)acetate
SMILESCC(C)(C)c1cc(CCCOC(=O)CNC2CCCCC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H41NO3/c1-24(2,3)20-15-18(16-21(23(20)28)25(4,5)6)11-10-14-29-22(27)17-26-19-12-8-7-9-13-19/h15-16,19,26,28H,7-14,17H2,1-6H3
InChIKeyHBSXVCGCAQXIRF-UHFFFAOYSA-N
MW403.61 g/mol
LogP5.39
Rot. Bonds7

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 2-(cyclohexylamino)acetate

3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 2-(cyclohexylamino)acetate (PubChem CID 2246356) has the molecular formula C25H41NO3 and a molecular weight of 403.61 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 2-(cyclohexylamino)acetate.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 2-(cyclohexylamino)acetate
PubChem CID2246356
Molecular FormulaC25H41NO3
Molecular Weight403.61 g/mol
Exact Mass403.31
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 2-(cyclohexylamino)acetate
SMILESCC(C)(C)c1cc(CCCOC(=O)CNC2CCCCC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H41NO3/c1-24(2,3)20-15-18(16-21(23(20)28)25(4,5)6)11-10-14-29-22(27)17-26-19-12-8-7-9-13-19/h15-16,19,26,28H,7-14,17H2,1-6H3
InChIKeyHBSXVCGCAQXIRF-UHFFFAOYSA-N
XLogP5.39
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 2-(cyclohexylamino)acetate?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 2-(cyclohexylamino)acetate (CID 2246356) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 2-(cyclohexylamino)acetate.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 2-(cyclohexylamino)acetate?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 2-(cyclohexylamino)acetate is CC(C)(C)c1cc(CCCOC(=O)CNC2CCCCC2)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 2-(cyclohexylamino)acetate?
The InChIKey is HBSXVCGCAQXIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO3/c1-24(2,3)20-15-18(16-21(23(20)28)25(4,5)6)11-10-14-29-22(27)17-26-19-12-8-7-9-13-19/h15-16,19,26,28H,7-14,17H2,1-6H3.
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 2-(cyclohexylamino)acetate?
3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 2-(cyclohexylamino)acetate has a molecular weight of 403.61 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 2-(cyclohexylamino)acetate is sourced from PubChem (CID 2246356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).