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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Related Compounds

N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 79253158
(2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 80750638
(E)-3-(4-aminophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 113290988
methyl (2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9277862
(E)-3-(4-ethoxyphenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide
CID 103798984
methyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]propanoate
CID 76872215
3-[4-(dimethylamino)phenyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 79252202
(2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-N-ethylpropanamide
CID 8752123
(2S,3R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 104965044
(E)-N-(1-aminobutan-2-yl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 82354337
(E)-3-(4-tert-butylphenyl)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]prop-2-enamide
CID 30384346
(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 11143033

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).