N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide

C23H25N3O3 — CID 66960110

IUPACN-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)N[C@@H](CO)Cc2ccccc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H25N3O3/c1-17-14-26(16-24-17)21-10-8-19(13-22(21)29-2)9-11-23(28)25-20(15-27)12-18-6-4-3-5-7-18/h3-11,13-14,16,20,27H,12,15H2,1-2H3,(H,25,28)/t20-/m1/s1
InChIKeyWMLXHFSLVDCTIB-HXUWFJFHSA-N
MW391.47 g/mol
LogP2.92
Rot. Bonds8

About N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide

N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide (PubChem CID 66960110) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
PubChem CID66960110
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC NameN-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)N[C@@H](CO)Cc2ccccc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H25N3O3/c1-17-14-26(16-24-17)21-10-8-19(13-22(21)29-2)9-11-23(28)25-20(15-27)12-18-6-4-3-5-7-18/h3-11,13-14,16,20,27H,12,15H2,1-2H3,(H,25,28)/t20-/m1/s1
InChIKeyWMLXHFSLVDCTIB-HXUWFJFHSA-N
XLogP2.92
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.92
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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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide (CID 66960110) is N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide is COc1cc(C=CC(=O)N[C@@H](CO)Cc2ccccc2)ccc1-n1cnc(C)c1.
What is the InChIKey of N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is WMLXHFSLVDCTIB-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-17-14-26(16-24-17)21-10-8-19(13-22(21)29-2)9-11-23(28)25-20(15-27)12-18-6-4-3-5-7-18/h3-11,13-14,16,20,27H,12,15H2,1-2H3,(H,25,28)/t20-/m1/s1.
What are the key properties of N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide?
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 391.47 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 66960110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).