[1-oxo-1-(1-phenylethylamino)propan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate

C21H23NO4 — CID 42975583

IUPAC[1-oxo-1-(1-phenylethylamino)propan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccccc1/C=C/C(=O)OC(C)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C21H23NO4/c1-15(17-9-5-4-6-10-17)22-21(24)16(2)26-20(23)14-13-18-11-7-8-12-19(18)25-3/h4-16H,1-3H3,(H,22,24)/b14-13+
InChIKeyPFHXKEVZUHUIOA-BUHFOSPRSA-N
MW353.42 g/mol
LogP3.52
Rot. Bonds7

About [1-oxo-1-(1-phenylethylamino)propan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate

[1-oxo-1-(1-phenylethylamino)propan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate (PubChem CID 42975583) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is [1-oxo-1-(1-phenylethylamino)propan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-oxo-1-(1-phenylethylamino)propan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate
PubChem CID42975583
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name[1-oxo-1-(1-phenylethylamino)propan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccccc1/C=C/C(=O)OC(C)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C21H23NO4/c1-15(17-9-5-4-6-10-17)22-21(24)16(2)26-20(23)14-13-18-11-7-8-12-19(18)25-3/h4-16H,1-3H3,(H,22,24)/b14-13+
InChIKeyPFHXKEVZUHUIOA-BUHFOSPRSA-N
XLogP3.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 46668649
butan-2-yl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 130331874
2-[3-(2-methoxyphenyl)prop-2-enoylamino]-N-(1-phenylethyl)benzamide
CID 4935071
(2R)-2-methoxy-N-[(1R)-1-phenylethyl]propanamide
CID 10375743
(2S)-2-methoxy-N-[(1R)-1-phenylethyl]propanamide
CID 10330656
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 8651143
(E)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 92682297
[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787954
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 8605762
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8837014
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 3600561
(E)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 92672766

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(1-phenylethylamino)propan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate?
The IUPAC name of [1-oxo-1-(1-phenylethylamino)propan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate (CID 42975583) is [1-oxo-1-(1-phenylethylamino)propan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [1-oxo-1-(1-phenylethylamino)propan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [1-oxo-1-(1-phenylethylamino)propan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate is COc1ccccc1/C=C/C(=O)OC(C)C(=O)NC(C)c1ccccc1.
What is the InChIKey of [1-oxo-1-(1-phenylethylamino)propan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate?
The InChIKey is PFHXKEVZUHUIOA-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H23NO4/c1-15(17-9-5-4-6-10-17)22-21(24)16(2)26-20(23)14-13-18-11-7-8-12-19(18)25-3/h4-16H,1-3H3,(H,22,24)/b14-13+.
What are the key properties of [1-oxo-1-(1-phenylethylamino)propan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate?
[1-oxo-1-(1-phenylethylamino)propan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate has a molecular weight of 353.42 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(1-phenylethylamino)propan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 42975583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).