(E)-3-(4-tert-butylphenyl)-N-[(2-imidazol-1-ylphenyl)methyl]prop-2-enamide

C23H25N3O — CID 28631482

IUPAC(E)-3-(4-tert-butylphenyl)-N-[(2-imidazol-1-ylphenyl)methyl]prop-2-enamide
SMILESCC(C)(C)c1ccc(/C=C/C(=O)NCc2ccccc2-n2ccnc2)cc1
InChIInChI=1S/C23H25N3O/c1-23(2,3)20-11-8-18(9-12-20)10-13-22(27)25-16-19-6-4-5-7-21(19)26-15-14-24-17-26/h4-15,17H,16H2,1-3H3,(H,25,27)/b13-10+
InChIKeyWVLWQKBXQDLJNN-JLHYYAGUSA-N
MW359.47 g/mol
LogP4.50
Rot. Bonds5

About (E)-3-(4-tert-butylphenyl)-N-[(2-imidazol-1-ylphenyl)methyl]prop-2-enamide

(E)-3-(4-tert-butylphenyl)-N-[(2-imidazol-1-ylphenyl)methyl]prop-2-enamide (PubChem CID 28631482) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-N-[(2-imidazol-1-ylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-N-[(2-imidazol-1-ylphenyl)methyl]prop-2-enamide
PubChem CID28631482
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name(E)-3-(4-tert-butylphenyl)-N-[(2-imidazol-1-ylphenyl)methyl]prop-2-enamide
SMILESCC(C)(C)c1ccc(/C=C/C(=O)NCc2ccccc2-n2ccnc2)cc1
InChIInChI=1S/C23H25N3O/c1-23(2,3)20-11-8-18(9-12-20)10-13-22(27)25-16-19-6-4-5-7-21(19)26-15-14-24-17-26/h4-15,17H,16H2,1-3H3,(H,25,27)/b13-10+
InChIKeyWVLWQKBXQDLJNN-JLHYYAGUSA-N
XLogP4.50
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-tert-butylphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 2929509
(E)-3-(4-ethylphenyl)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 24650019
(E)-3-(4-imidazol-1-yl-3-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid
CID 159205677
N-[(2-imidazol-1-ylphenyl)methyl]-2-methylpropan-2-amine
CID 63071920
(E)-3-(4-tert-butylphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 19541225
2-(4-chlorophenyl)-N-[(2-imidazol-1-ylphenyl)methyl]acetamide
CID 92680055
2-(2,5-dimethylphenyl)-N-[(2-imidazol-1-ylphenyl)methyl]acetamide
CID 46771389
(E)-3-(4-fluorophenyl)-N-[(4-imidazol-1-ylphenyl)methyl]prop-2-enamide
CID 95279011
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610038
1-(1-hydroxy-4-methylpentan-3-yl)-3-[(2-imidazol-1-ylphenyl)methyl]urea
CID 111505245
(E)-N-[(4-imidazol-1-ylphenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 92675033
(E)-N-[2-(2-imidazol-1-ylphenyl)ethyl]-3-quinolin-2-ylprop-2-enamide
CID 175434941

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-N-[(2-imidazol-1-ylphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-N-[(2-imidazol-1-ylphenyl)methyl]prop-2-enamide (CID 28631482) is (E)-3-(4-tert-butylphenyl)-N-[(2-imidazol-1-ylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-N-[(2-imidazol-1-ylphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-N-[(2-imidazol-1-ylphenyl)methyl]prop-2-enamide is CC(C)(C)c1ccc(/C=C/C(=O)NCc2ccccc2-n2ccnc2)cc1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-N-[(2-imidazol-1-ylphenyl)methyl]prop-2-enamide?
The InChIKey is WVLWQKBXQDLJNN-JLHYYAGUSA-N. The full InChI is InChI=1S/C23H25N3O/c1-23(2,3)20-11-8-18(9-12-20)10-13-22(27)25-16-19-6-4-5-7-21(19)26-15-14-24-17-26/h4-15,17H,16H2,1-3H3,(H,25,27)/b13-10+.
What are the key properties of (E)-3-(4-tert-butylphenyl)-N-[(2-imidazol-1-ylphenyl)methyl]prop-2-enamide?
(E)-3-(4-tert-butylphenyl)-N-[(2-imidazol-1-ylphenyl)methyl]prop-2-enamide has a molecular weight of 359.47 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)-N-[(2-imidazol-1-ylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 28631482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).