3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-imidazol-1-ylphenyl)prop-2-enamide

C26H31N3O2 — CID 139822484

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-imidazol-1-ylphenyl)prop-2-enamide
SMILESCC(C)(C)c1cc(C=CC(=O)Nc2ccc(-n3ccnc3)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H31N3O2/c1-25(2,3)21-15-18(16-22(24(21)31)26(4,5)6)7-12-23(30)28-19-8-10-20(11-9-19)29-14-13-27-17-29/h7-17,31H,1-6H3,(H,28,30)
InChIKeyUHKUIKNACXPOOB-UHFFFAOYSA-N
MW417.55 g/mol
LogP5.82
Rot. Bonds4

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-imidazol-1-ylphenyl)prop-2-enamide

3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-imidazol-1-ylphenyl)prop-2-enamide (PubChem CID 139822484) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-imidazol-1-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-imidazol-1-ylphenyl)prop-2-enamide
PubChem CID139822484
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-imidazol-1-ylphenyl)prop-2-enamide
SMILESCC(C)(C)c1cc(C=CC(=O)Nc2ccc(-n3ccnc3)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H31N3O2/c1-25(2,3)21-15-18(16-22(24(21)31)26(4,5)6)7-12-23(30)28-19-8-10-20(11-9-19)29-14-13-27-17-29/h7-17,31H,1-6H3,(H,28,30)
InChIKeyUHKUIKNACXPOOB-UHFFFAOYSA-N
XLogP5.82
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-imidazol-1-ylphenyl)-2,2-dimethylpropanamide
CID 37186383
N-(4-imidazol-1-ylphenyl)acetamide
CID 16761727
(E)-3-(4-tert-butylphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 19541225
(E)-N-(4-tert-butylphenyl)-3-pyridin-4-ylprop-2-enamide
CID 39399792
3-(4-imidazol-1-ylphenyl)prop-2-enoic acid
CID 4961802
(E)-N-(5-chloro-2-pyridinyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide
CID 10150578
(4E)-5-(4-imidazol-1-ylphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one
CID 71462183
2,2,2-trifluoro-N-(4-imidazol-1-ylphenyl)acetamide
CID 110470971
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-pyridin-4-ylsulfanylethyl)prop-2-enamide
CID 24843657
(E)-3-(4-hydroxyphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 172994200
1-(4-chlorophenyl)-3-(4-imidazol-1-ylphenyl)urea
CID 87013033
(E)-3-(3,4-dimethoxyphenyl)-N-[(4-imidazol-1-ylphenyl)methyl]prop-2-enamide
CID 92646919

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-imidazol-1-ylphenyl)prop-2-enamide?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-imidazol-1-ylphenyl)prop-2-enamide (CID 139822484) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-imidazol-1-ylphenyl)prop-2-enamide.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-imidazol-1-ylphenyl)prop-2-enamide?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-imidazol-1-ylphenyl)prop-2-enamide is CC(C)(C)c1cc(C=CC(=O)Nc2ccc(-n3ccnc3)cc2)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-imidazol-1-ylphenyl)prop-2-enamide?
The InChIKey is UHKUIKNACXPOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-25(2,3)21-15-18(16-22(24(21)31)26(4,5)6)7-12-23(30)28-19-8-10-20(11-9-19)29-14-13-27-17-29/h7-17,31H,1-6H3,(H,28,30).
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-imidazol-1-ylphenyl)prop-2-enamide?
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-imidazol-1-ylphenyl)prop-2-enamide has a molecular weight of 417.55 g/mol, XLogP of 5.82, 4 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)-N-(4-imidazol-1-ylphenyl)prop-2-enamide is sourced from PubChem (CID 139822484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).