(E)-N-(3-hydroxy-3-methyl-1-phenylbutan-2-yl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide

C25H29N3O3 — CID 59170803

IUPAC(E)-N-(3-hydroxy-3-methyl-1-phenylbutan-2-yl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC(Cc2ccccc2)C(C)(C)O)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H29N3O3/c1-18-16-28(17-26-18)21-12-10-20(14-22(21)31-4)11-13-24(29)27-23(25(2,3)30)15-19-8-6-5-7-9-19/h5-14,16-17,23,30H,15H2,1-4H3,(H,27,29)/b13-11+
InChIKeyIZUZEXIXKUSFTJ-ACCUITESSA-N
MW419.53 g/mol
LogP3.70
Rot. Bonds8

About (E)-N-(3-hydroxy-3-methyl-1-phenylbutan-2-yl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide

(E)-N-(3-hydroxy-3-methyl-1-phenylbutan-2-yl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide (PubChem CID 59170803) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is (E)-N-(3-hydroxy-3-methyl-1-phenylbutan-2-yl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-hydroxy-3-methyl-1-phenylbutan-2-yl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
PubChem CID59170803
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name(E)-N-(3-hydroxy-3-methyl-1-phenylbutan-2-yl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC(Cc2ccccc2)C(C)(C)O)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H29N3O3/c1-18-16-28(17-26-18)21-12-10-20(14-22(21)31-4)11-13-24(29)27-23(25(2,3)30)15-19-8-6-5-7-9-19/h5-14,16-17,23,30H,15H2,1-4H3,(H,27,29)/b13-11+
InChIKeyIZUZEXIXKUSFTJ-ACCUITESSA-N
XLogP3.70
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 66960110
N-[(2R)-1-(2,6-dimethylmorpholin-4-yl)-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 66960279
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide
CID 142686276
N-(2-fluoro-2-phenylethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 66960853
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 59528030
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-phenoxyethyl)prop-2-enamide;2,2,2-trifluoroacetic acid
CID 66961666
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 68521034
N-[2-(3-fluorophenoxy)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
CID 66961577
N-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 123962202
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 66960246
(E)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 59170948
(E)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 59170806

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-hydroxy-3-methyl-1-phenylbutan-2-yl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(3-hydroxy-3-methyl-1-phenylbutan-2-yl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide (CID 59170803) is (E)-N-(3-hydroxy-3-methyl-1-phenylbutan-2-yl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(3-hydroxy-3-methyl-1-phenylbutan-2-yl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(3-hydroxy-3-methyl-1-phenylbutan-2-yl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide is COc1cc(/C=C/C(=O)NC(Cc2ccccc2)C(C)(C)O)ccc1-n1cnc(C)c1.
What is the InChIKey of (E)-N-(3-hydroxy-3-methyl-1-phenylbutan-2-yl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is IZUZEXIXKUSFTJ-ACCUITESSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-18-16-28(17-26-18)21-12-10-20(14-22(21)31-4)11-13-24(29)27-23(25(2,3)30)15-19-8-6-5-7-9-19/h5-14,16-17,23,30H,15H2,1-4H3,(H,27,29)/b13-11+.
What are the key properties of (E)-N-(3-hydroxy-3-methyl-1-phenylbutan-2-yl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide?
(E)-N-(3-hydroxy-3-methyl-1-phenylbutan-2-yl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 419.53 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-hydroxy-3-methyl-1-phenylbutan-2-yl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 59170803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).