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

C16H23NO3 — CID 79252983

IUPAC3-(4-ethoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
SMILESCCOc1ccc(C=CC(=O)N[C@H](CO)C(C)C)cc1
InChIInChI=1S/C16H23NO3/c1-4-20-14-8-5-13(6-9-14)7-10-16(19)17-15(11-18)12(2)3/h5-10,12,15,18H,4,11H2,1-3H3,(H,17,19)/t15-/m1/s1
InChIKeyAOLDNZFBTHWUSI-OAHLLOKOSA-N
MW277.36 g/mol
LogP2.23
Rot. Bonds7

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

3-(4-ethoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide (PubChem CID 79252983) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
PubChem CID79252983
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-(4-ethoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
SMILESCCOc1ccc(C=CC(=O)N[C@H](CO)C(C)C)cc1
InChIInChI=1S/C16H23NO3/c1-4-20-14-8-5-13(6-9-14)7-10-16(19)17-15(11-18)12(2)3/h5-10,12,15,18H,4,11H2,1-3H3,(H,17,19)/t15-/m1/s1
InChIKeyAOLDNZFBTHWUSI-OAHLLOKOSA-N
XLogP2.23
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-ethoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide?
The IUPAC name of 3-(4-ethoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide (CID 79252983) is 3-(4-ethoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide.
What is the SMILES notation for 3-(4-ethoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide?
The canonical SMILES for 3-(4-ethoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide is CCOc1ccc(C=CC(=O)N[C@H](CO)C(C)C)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide?
The InChIKey is AOLDNZFBTHWUSI-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H23NO3/c1-4-20-14-8-5-13(6-9-14)7-10-16(19)17-15(11-18)12(2)3/h5-10,12,15,18H,4,11H2,1-3H3,(H,17,19)/t15-/m1/s1.
What are the key properties of 3-(4-ethoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide?
3-(4-ethoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide has a molecular weight of 277.36 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide is sourced from PubChem (CID 79252983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).