2-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)butanamide

C18H21NO3 — CID 139641554

IUPAC2-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)butanamide
SMILESCCC(C(=O)NCCc1ccccc1)c1ccc(O)c(O)c1
InChIInChI=1S/C18H21NO3/c1-2-15(14-8-9-16(20)17(21)12-14)18(22)19-11-10-13-6-4-3-5-7-13/h3-9,12,15,20-21H,2,10-11H2,1H3,(H,19,22)
InChIKeyZSRXAJKDQKDPHG-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.95
Rot. Bonds6

About 2-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)butanamide

2-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)butanamide (PubChem CID 139641554) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)butanamide
PubChem CID139641554
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name2-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)butanamide
SMILESCCC(C(=O)NCCc1ccccc1)c1ccc(O)c(O)c1
InChIInChI=1S/C18H21NO3/c1-2-15(14-8-9-16(20)17(21)12-14)18(22)19-11-10-13-6-4-3-5-7-13/h3-9,12,15,20-21H,2,10-11H2,1H3,(H,19,22)
InChIKeyZSRXAJKDQKDPHG-UHFFFAOYSA-N
XLogP2.95
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-hydroxyphenyl)ethyl]-2-phenylbutanamide
CID 61018971
(2S)-2-phenyl-N-(3-phenylpropyl)butanamide
CID 2300118
4-(3,4-dihydroxyphenyl)-3-oxohexanoic acid
CID 152643870
3-amino-2-phenyl-N-(2-phenylethyl)propanamide
CID 62879042
(2S)-2-bromo-N-(2-phenylethyl)butanamide
CID 51659927
2-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyacetamide;2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid
CID 157283919
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-phenylbutanoate
CID 46619032
[2-oxo-2-(2-phenylethylamino)ethyl] (2R)-2-phenylbutanoate
CID 7811561
N-[2-(4-hydroxyphenyl)ethyl]-2-phenylpentanamide
CID 140983186
(2S)-2-hydroxy-2-phenyl-N-(2-phenylethyl)acetamide
CID 26793852
(2R)-2-phenyl-N-[2-(2-phenylpyrimidin-5-yl)ethyl]butanamide
CID 100689903
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-phenyl-2-phenylsulfanylacetamide
CID 4043890

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)butanamide?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)butanamide (CID 139641554) is 2-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)butanamide.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)butanamide?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)butanamide is CCC(C(=O)NCCc1ccccc1)c1ccc(O)c(O)c1.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)butanamide?
The InChIKey is ZSRXAJKDQKDPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-2-15(14-8-9-16(20)17(21)12-14)18(22)19-11-10-13-6-4-3-5-7-13/h3-9,12,15,20-21H,2,10-11H2,1H3,(H,19,22).
What are the key properties of 2-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)butanamide?
2-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)butanamide has a molecular weight of 299.37 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 139641554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).