2-acetamido-N-(cyanomethyl)-3-(4-hydroxyphenyl)propanamide

C13H15N3O3 — CID 87927995

IUPAC2-acetamido-N-(cyanomethyl)-3-(4-hydroxyphenyl)propanamide
SMILESCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCC#N
InChIInChI=1S/C13H15N3O3/c1-9(17)16-12(13(19)15-7-6-14)8-10-2-4-11(18)5-3-10/h2-5,12,18H,7-8H2,1H3,(H,15,19)(H,16,17)
InChIKeyXSBVUAZNOHBMGY-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.08
Rot. Bonds5

About 2-acetamido-N-(cyanomethyl)-3-(4-hydroxyphenyl)propanamide

2-acetamido-N-(cyanomethyl)-3-(4-hydroxyphenyl)propanamide (PubChem CID 87927995) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-acetamido-N-(cyanomethyl)-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name2-acetamido-N-(cyanomethyl)-3-(4-hydroxyphenyl)propanamide
PubChem CID87927995
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-acetamido-N-(cyanomethyl)-3-(4-hydroxyphenyl)propanamide
SMILESCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCC#N
InChIInChI=1S/C13H15N3O3/c1-9(17)16-12(13(19)15-7-6-14)8-10-2-4-11(18)5-3-10/h2-5,12,18H,7-8H2,1H3,(H,15,19)(H,16,17)
InChIKeyXSBVUAZNOHBMGY-UHFFFAOYSA-N
XLogP0.08
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-N-but-2-ynyl-3-(4-hydroxyphenyl)propanamide
CID 126831870
N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
CID 87926791
(2S)-2-acetamido-N-butyl-3-(4-hydroxyphenyl)propanamide
CID 102031408
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 71695731
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
N-(cyanomethyl)-3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide
CID 87927906
(2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide
CID 10145999
2-acetamido-N-(2-amino-3-oxo-3-phenylpropyl)-3-(4-hydroxyphenyl)propanamide
CID 53315581
2-acetamido-N-cyano-N-ethyl-3-(4-hydroxyphenyl)propanamide
CID 87927918
N-(cyanomethyl)-2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanamide
CID 87926841
2-[3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-phenylpropanamide
CID 70938229
ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 2723594

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-(cyanomethyl)-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of 2-acetamido-N-(cyanomethyl)-3-(4-hydroxyphenyl)propanamide (CID 87927995) is 2-acetamido-N-(cyanomethyl)-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for 2-acetamido-N-(cyanomethyl)-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for 2-acetamido-N-(cyanomethyl)-3-(4-hydroxyphenyl)propanamide is CC(=O)NC(Cc1ccc(O)cc1)C(=O)NCC#N.
What is the InChIKey of 2-acetamido-N-(cyanomethyl)-3-(4-hydroxyphenyl)propanamide?
The InChIKey is XSBVUAZNOHBMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-9(17)16-12(13(19)15-7-6-14)8-10-2-4-11(18)5-3-10/h2-5,12,18H,7-8H2,1H3,(H,15,19)(H,16,17).
What are the key properties of 2-acetamido-N-(cyanomethyl)-3-(4-hydroxyphenyl)propanamide?
2-acetamido-N-(cyanomethyl)-3-(4-hydroxyphenyl)propanamide has a molecular weight of 261.28 g/mol, XLogP of 0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-(cyanomethyl)-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 87927995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).