(E)-3-[4-(4-ethylimidazol-1-yl)-3-methylphenyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]prop-2-enamide

C24H27N3O2 — CID 58223142

IUPAC(E)-3-[4-(4-ethylimidazol-1-yl)-3-methylphenyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]prop-2-enamide
SMILESCCc1cn(-c2ccc(/C=C/C(=O)N[C@@H](CO)Cc3ccccc3)cc2C)cn1
InChIInChI=1S/C24H27N3O2/c1-3-21-15-27(17-25-21)23-11-9-20(13-18(23)2)10-12-24(29)26-22(16-28)14-19-7-5-4-6-8-19/h4-13,15,17,22,28H,3,14,16H2,1-2H3,(H,26,29)/b12-10+/t22-/m1/s1
InChIKeyZUUTXWFIPLZQAS-RSNBEDGSSA-N
MW389.50 g/mol
LogP3.48
Rot. Bonds8

About (E)-3-[4-(4-ethylimidazol-1-yl)-3-methylphenyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]prop-2-enamide

(E)-3-[4-(4-ethylimidazol-1-yl)-3-methylphenyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]prop-2-enamide (PubChem CID 58223142) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is (E)-3-[4-(4-ethylimidazol-1-yl)-3-methylphenyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(4-ethylimidazol-1-yl)-3-methylphenyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]prop-2-enamide
PubChem CID58223142
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name(E)-3-[4-(4-ethylimidazol-1-yl)-3-methylphenyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]prop-2-enamide
SMILESCCc1cn(-c2ccc(/C=C/C(=O)N[C@@H](CO)Cc3ccccc3)cc2C)cn1
InChIInChI=1S/C24H27N3O2/c1-3-21-15-27(17-25-21)23-11-9-20(13-18(23)2)10-12-24(29)26-22(16-28)14-19-7-5-4-6-8-19/h4-13,15,17,22,28H,3,14,16H2,1-2H3,(H,26,29)/b12-10+/t22-/m1/s1
InChIKeyZUUTXWFIPLZQAS-RSNBEDGSSA-N
XLogP3.48
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.48
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-ethylimidazol-1-yl)-3-methylphenyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(4-ethylimidazol-1-yl)-3-methylphenyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]prop-2-enamide (CID 58223142) is (E)-3-[4-(4-ethylimidazol-1-yl)-3-methylphenyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(4-ethylimidazol-1-yl)-3-methylphenyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(4-ethylimidazol-1-yl)-3-methylphenyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]prop-2-enamide is CCc1cn(-c2ccc(/C=C/C(=O)N[C@@H](CO)Cc3ccccc3)cc2C)cn1.
What is the InChIKey of (E)-3-[4-(4-ethylimidazol-1-yl)-3-methylphenyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]prop-2-enamide?
The InChIKey is ZUUTXWFIPLZQAS-RSNBEDGSSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-3-21-15-27(17-25-21)23-11-9-20(13-18(23)2)10-12-24(29)26-22(16-28)14-19-7-5-4-6-8-19/h4-13,15,17,22,28H,3,14,16H2,1-2H3,(H,26,29)/b12-10+/t22-/m1/s1.
What are the key properties of (E)-3-[4-(4-ethylimidazol-1-yl)-3-methylphenyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]prop-2-enamide?
(E)-3-[4-(4-ethylimidazol-1-yl)-3-methylphenyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]prop-2-enamide has a molecular weight of 389.50 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-ethylimidazol-1-yl)-3-methylphenyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]prop-2-enamide is sourced from PubChem (CID 58223142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).