3-(2,4-dimethylphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide

C16H23NO2 — CID 79253091

IUPAC3-(2,4-dimethylphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
SMILESCc1ccc(C=CC(=O)N[C@H](CO)C(C)C)c(C)c1
InChIInChI=1S/C16H23NO2/c1-11(2)15(10-18)17-16(19)8-7-14-6-5-12(3)9-13(14)4/h5-9,11,15,18H,10H2,1-4H3,(H,17,19)/t15-/m1/s1
InChIKeyZGVKPNVHAMOMRX-OAHLLOKOSA-N
MW261.37 g/mol
LogP2.45
Rot. Bonds5

About 3-(2,4-dimethylphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide

3-(2,4-dimethylphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide (PubChem CID 79253091) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
PubChem CID79253091
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name3-(2,4-dimethylphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
SMILESCc1ccc(C=CC(=O)N[C@H](CO)C(C)C)c(C)c1
InChIInChI=1S/C16H23NO2/c1-11(2)15(10-18)17-16(19)8-7-14-6-5-12(3)9-13(14)4/h5-9,11,15,18H,10H2,1-4H3,(H,17,19)/t15-/m1/s1
InChIKeyZGVKPNVHAMOMRX-OAHLLOKOSA-N
XLogP2.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-(2,4-dimethylphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide?
The IUPAC name of 3-(2,4-dimethylphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide (CID 79253091) is 3-(2,4-dimethylphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide?
The canonical SMILES for 3-(2,4-dimethylphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide is Cc1ccc(C=CC(=O)N[C@H](CO)C(C)C)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide?
The InChIKey is ZGVKPNVHAMOMRX-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11(2)15(10-18)17-16(19)8-7-14-6-5-12(3)9-13(14)4/h5-9,11,15,18H,10H2,1-4H3,(H,17,19)/t15-/m1/s1.
What are the key properties of 3-(2,4-dimethylphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide?
3-(2,4-dimethylphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide has a molecular weight of 261.37 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide is sourced from PubChem (CID 79253091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).