1-(3,4-dihydroxyphenyl)-2-(1-phenylbut-3-enylamino)ethanone

C18H19NO3 — CID 70613604

IUPAC1-(3,4-dihydroxyphenyl)-2-(1-phenylbut-3-enylamino)ethanone
SMILESC=CCC(NCC(=O)c1ccc(O)c(O)c1)c1ccccc1
InChIInChI=1S/C18H19NO3/c1-2-6-15(13-7-4-3-5-8-13)19-12-18(22)14-9-10-16(20)17(21)11-14/h2-5,7-11,15,19-21H,1,6,12H2
InChIKeyRREQBQNSIYLGCN-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.19
Rot. Bonds7

About 1-(3,4-dihydroxyphenyl)-2-(1-phenylbut-3-enylamino)ethanone

1-(3,4-dihydroxyphenyl)-2-(1-phenylbut-3-enylamino)ethanone (PubChem CID 70613604) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-(1-phenylbut-3-enylamino)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-(1-phenylbut-3-enylamino)ethanone
PubChem CID70613604
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name1-(3,4-dihydroxyphenyl)-2-(1-phenylbut-3-enylamino)ethanone
SMILESC=CCC(NCC(=O)c1ccc(O)c(O)c1)c1ccccc1
InChIInChI=1S/C18H19NO3/c1-2-6-15(13-7-4-3-5-8-13)19-12-18(22)14-9-10-16(20)17(21)11-14/h2-5,7-11,15,19-21H,1,6,12H2
InChIKeyRREQBQNSIYLGCN-UHFFFAOYSA-N
XLogP3.19
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,4-dihydroxy-N-(2-hydroxy-1-phenylethyl)benzamide
CID 103958252
N-(2-bromo-1-phenylethyl)-3,4-dihydroxybenzamide
CID 107729033
1-(3-ethenyl-4-hydroxyphenyl)-3-phenylpropane-1,3-dione
CID 67570155
N-[(1R)-1-phenylbut-3-enyl]acetamide
CID 40521523
1-(3,4-dihydroxyphenyl)-2-(1-methoxyethylamino)ethanone
CID 3026295
2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]acetic acid
CID 45092844
1-(3,4-dihydroxyphenyl)-2-phenylsulfanylethanone
CID 43218398
1-phenylbut-3-enylhydrazine
CID 105199312
3,4-dihydroxy-N-(2-oxo-1-phenylethyl)benzamide
CID 23038061
1-(3,4-dihydroxyphenyl)-2-(naphthalen-2-ylamino)ethanone
CID 19824345
1-(3,4-dihydroxyphenyl)-2-(pyridin-2-ylamino)ethanone;hydrochloride
CID 54602396
(3S)-1,3-diphenylhex-5-en-1-one
CID 11288162

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(1-phenylbut-3-enylamino)ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(1-phenylbut-3-enylamino)ethanone (CID 70613604) is 1-(3,4-dihydroxyphenyl)-2-(1-phenylbut-3-enylamino)ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-(1-phenylbut-3-enylamino)ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-(1-phenylbut-3-enylamino)ethanone is C=CCC(NCC(=O)c1ccc(O)c(O)c1)c1ccccc1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-(1-phenylbut-3-enylamino)ethanone?
The InChIKey is RREQBQNSIYLGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-2-6-15(13-7-4-3-5-8-13)19-12-18(22)14-9-10-16(20)17(21)11-14/h2-5,7-11,15,19-21H,1,6,12H2.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-(1-phenylbut-3-enylamino)ethanone?
1-(3,4-dihydroxyphenyl)-2-(1-phenylbut-3-enylamino)ethanone has a molecular weight of 297.35 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-(1-phenylbut-3-enylamino)ethanone is sourced from PubChem (CID 70613604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).