2-acetyl-3-hydroxy-N,N-dimethyl-4-(4-methylphenyl)but-2-enamide

C15H19NO3 — CID 161133413

IUPAC2-acetyl-3-hydroxy-N,N-dimethyl-4-(4-methylphenyl)but-2-enamide
SMILESCC(=O)C(C(=O)N(C)C)=C(O)Cc1ccc(C)cc1
InChIInChI=1S/C15H19NO3/c1-10-5-7-12(8-6-10)9-13(18)14(11(2)17)15(19)16(3)4/h5-8,18H,9H2,1-4H3
InChIKeySCIKAXNHPUIUIL-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.03
Rot. Bonds4

About 2-acetyl-3-hydroxy-N,N-dimethyl-4-(4-methylphenyl)but-2-enamide

2-acetyl-3-hydroxy-N,N-dimethyl-4-(4-methylphenyl)but-2-enamide (PubChem CID 161133413) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-acetyl-3-hydroxy-N,N-dimethyl-4-(4-methylphenyl)but-2-enamide.

Molecular Properties

Compound Name2-acetyl-3-hydroxy-N,N-dimethyl-4-(4-methylphenyl)but-2-enamide
PubChem CID161133413
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2-acetyl-3-hydroxy-N,N-dimethyl-4-(4-methylphenyl)but-2-enamide
SMILESCC(=O)C(C(=O)N(C)C)=C(O)Cc1ccc(C)cc1
InChIInChI=1S/C15H19NO3/c1-10-5-7-12(8-6-10)9-13(18)14(11(2)17)15(19)16(3)4/h5-8,18H,9H2,1-4H3
InChIKeySCIKAXNHPUIUIL-UHFFFAOYSA-N
XLogP2.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-hydroxy-N,N-dimethyl-4-(4-methylphenyl)but-2-enamide?
The IUPAC name of 2-acetyl-3-hydroxy-N,N-dimethyl-4-(4-methylphenyl)but-2-enamide (CID 161133413) is 2-acetyl-3-hydroxy-N,N-dimethyl-4-(4-methylphenyl)but-2-enamide.
What is the SMILES notation for 2-acetyl-3-hydroxy-N,N-dimethyl-4-(4-methylphenyl)but-2-enamide?
The canonical SMILES for 2-acetyl-3-hydroxy-N,N-dimethyl-4-(4-methylphenyl)but-2-enamide is CC(=O)C(C(=O)N(C)C)=C(O)Cc1ccc(C)cc1.
What is the InChIKey of 2-acetyl-3-hydroxy-N,N-dimethyl-4-(4-methylphenyl)but-2-enamide?
The InChIKey is SCIKAXNHPUIUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-10-5-7-12(8-6-10)9-13(18)14(11(2)17)15(19)16(3)4/h5-8,18H,9H2,1-4H3.
What are the key properties of 2-acetyl-3-hydroxy-N,N-dimethyl-4-(4-methylphenyl)but-2-enamide?
2-acetyl-3-hydroxy-N,N-dimethyl-4-(4-methylphenyl)but-2-enamide has a molecular weight of 261.32 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-hydroxy-N,N-dimethyl-4-(4-methylphenyl)but-2-enamide is sourced from PubChem (CID 161133413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).