[(E)-1-(cyclohexylamino)-1-oxo-4-phenylbut-3-en-2-yl] acetate

C18H23NO3 — CID 122381773

IUPAC[(E)-1-(cyclohexylamino)-1-oxo-4-phenylbut-3-en-2-yl] acetate
SMILESCC(=O)OC(/C=C/c1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C18H23NO3/c1-14(20)22-17(13-12-15-8-4-2-5-9-15)18(21)19-16-10-6-3-7-11-16/h2,4-5,8-9,12-13,16-17H,3,6-7,10-11H2,1H3,(H,19,21)/b13-12+
InChIKeyLLUBOXHWXJLKKE-OUKQBFOZSA-N
MW301.39 g/mol
LogP3.08
Rot. Bonds5

About [(E)-1-(cyclohexylamino)-1-oxo-4-phenylbut-3-en-2-yl] acetate

[(E)-1-(cyclohexylamino)-1-oxo-4-phenylbut-3-en-2-yl] acetate (PubChem CID 122381773) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is [(E)-1-(cyclohexylamino)-1-oxo-4-phenylbut-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(E)-1-(cyclohexylamino)-1-oxo-4-phenylbut-3-en-2-yl] acetate
PubChem CID122381773
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name[(E)-1-(cyclohexylamino)-1-oxo-4-phenylbut-3-en-2-yl] acetate
SMILESCC(=O)OC(/C=C/c1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C18H23NO3/c1-14(20)22-17(13-12-15-8-4-2-5-9-15)18(21)19-16-10-6-3-7-11-16/h2,4-5,8-9,12-13,16-17H,3,6-7,10-11H2,1H3,(H,19,21)/b13-12+
InChIKeyLLUBOXHWXJLKKE-OUKQBFOZSA-N
XLogP3.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclopentylamino)-2-oxoethyl (2E)-3-phenylprop-2-enoate
CID 2355331
[2-(Benzylamino)-2-oxoethyl] 2-methylprop-2-enoate
CID 2447792
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2366888
[2-oxo-2-(propylamino)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2413673
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2425294
2-(cyclohexylamino)-2-oxoethyl (2E)-3-phenylprop-2-enoate
CID 2509328
bis[2-(benzylamino)-2-oxoethyl] (E)-2-methylbut-2-enedioate
CID 6391584
4-O-[2-(benzylamino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 6393417
[2-(cyclopentylamino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284848
[2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7690211
[2-oxo-2-(3-phenyltellanylpropylamino)ethyl] (E)-3-phenylprop-2-enoate
CID 118706168
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 8851636

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(cyclohexylamino)-1-oxo-4-phenylbut-3-en-2-yl] acetate?
The IUPAC name of [(E)-1-(cyclohexylamino)-1-oxo-4-phenylbut-3-en-2-yl] acetate (CID 122381773) is [(E)-1-(cyclohexylamino)-1-oxo-4-phenylbut-3-en-2-yl] acetate.
What is the SMILES notation for [(E)-1-(cyclohexylamino)-1-oxo-4-phenylbut-3-en-2-yl] acetate?
The canonical SMILES for [(E)-1-(cyclohexylamino)-1-oxo-4-phenylbut-3-en-2-yl] acetate is CC(=O)OC(/C=C/c1ccccc1)C(=O)NC1CCCCC1.
What is the InChIKey of [(E)-1-(cyclohexylamino)-1-oxo-4-phenylbut-3-en-2-yl] acetate?
The InChIKey is LLUBOXHWXJLKKE-OUKQBFOZSA-N. The full InChI is InChI=1S/C18H23NO3/c1-14(20)22-17(13-12-15-8-4-2-5-9-15)18(21)19-16-10-6-3-7-11-16/h2,4-5,8-9,12-13,16-17H,3,6-7,10-11H2,1H3,(H,19,21)/b13-12+.
What are the key properties of [(E)-1-(cyclohexylamino)-1-oxo-4-phenylbut-3-en-2-yl] acetate?
[(E)-1-(cyclohexylamino)-1-oxo-4-phenylbut-3-en-2-yl] acetate has a molecular weight of 301.39 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(cyclohexylamino)-1-oxo-4-phenylbut-3-en-2-yl] acetate is sourced from PubChem (CID 122381773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).