[1-oxo-1-(1-phenylbutylamino)propan-2-yl] (E)-3-phenylprop-2-enoate

C22H25NO3 — CID 46810097

IUPAC[1-oxo-1-(1-phenylbutylamino)propan-2-yl] (E)-3-phenylprop-2-enoate
SMILESCCCC(NC(=O)C(C)OC(=O)/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25NO3/c1-3-10-20(19-13-8-5-9-14-19)23-22(25)17(2)26-21(24)16-15-18-11-6-4-7-12-18/h4-9,11-17,20H,3,10H2,1-2H3,(H,23,25)/b16-15+
InChIKeyZNUOBJDNEMWJBV-FOCLMDBBSA-N
MW351.45 g/mol
LogP4.29
Rot. Bonds8

About [1-oxo-1-(1-phenylbutylamino)propan-2-yl] (E)-3-phenylprop-2-enoate

[1-oxo-1-(1-phenylbutylamino)propan-2-yl] (E)-3-phenylprop-2-enoate (PubChem CID 46810097) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is [1-oxo-1-(1-phenylbutylamino)propan-2-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[1-oxo-1-(1-phenylbutylamino)propan-2-yl] (E)-3-phenylprop-2-enoate
PubChem CID46810097
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name[1-oxo-1-(1-phenylbutylamino)propan-2-yl] (E)-3-phenylprop-2-enoate
SMILESCCCC(NC(=O)C(C)OC(=O)/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25NO3/c1-3-10-20(19-13-8-5-9-14-19)23-22(25)17(2)26-21(24)16-15-18-11-6-4-7-12-18/h4-9,11-17,20H,3,10H2,1-2H3,(H,23,25)/b16-15+
InChIKeyZNUOBJDNEMWJBV-FOCLMDBBSA-N
XLogP4.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8568838
[(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 9485454
[(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 9456845
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187477
(2R)-2-chloro-N-[(1S)-1-phenylbutyl]propanamide
CID 2466708
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 5116580
[1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 55365994
[(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 8814913
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-hydroxy-3-methoxybenzoate
CID 55366346
1-chloropropyl (E)-3-phenylprop-2-enoate
CID 19931493
[1-oxo-1-(1-phenylethylamino)propan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 42975583
(1-anilino-1-oxopropan-2-yl) (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 78763934

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] (E)-3-phenylprop-2-enoate (CID 46810097) is [1-oxo-1-(1-phenylbutylamino)propan-2-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [1-oxo-1-(1-phenylbutylamino)propan-2-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [1-oxo-1-(1-phenylbutylamino)propan-2-yl] (E)-3-phenylprop-2-enoate is CCCC(NC(=O)C(C)OC(=O)/C=C/c1ccccc1)c1ccccc1.
What is the InChIKey of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is ZNUOBJDNEMWJBV-FOCLMDBBSA-N. The full InChI is InChI=1S/C22H25NO3/c1-3-10-20(19-13-8-5-9-14-19)23-22(25)17(2)26-21(24)16-15-18-11-6-4-7-12-18/h4-9,11-17,20H,3,10H2,1-2H3,(H,23,25)/b16-15+.
What are the key properties of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] (E)-3-phenylprop-2-enoate?
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 351.45 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(1-phenylbutylamino)propan-2-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 46810097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).