2-acetamido-N-cyano-N-ethyl-3-(4-hydroxyphenyl)propanamide

C14H17N3O3 — CID 87927918

IUPAC2-acetamido-N-cyano-N-ethyl-3-(4-hydroxyphenyl)propanamide
SMILESCCN(C#N)C(=O)C(Cc1ccc(O)cc1)NC(C)=O
InChIInChI=1S/C14H17N3O3/c1-3-17(9-15)14(20)13(16-10(2)18)8-11-4-6-12(19)7-5-11/h4-7,13,19H,3,8H2,1-2H3,(H,16,18)
InChIKeyIFDQPJIQGQKDTO-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.77
Rot. Bonds5

About 2-acetamido-N-cyano-N-ethyl-3-(4-hydroxyphenyl)propanamide

2-acetamido-N-cyano-N-ethyl-3-(4-hydroxyphenyl)propanamide (PubChem CID 87927918) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-acetamido-N-cyano-N-ethyl-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name2-acetamido-N-cyano-N-ethyl-3-(4-hydroxyphenyl)propanamide
PubChem CID87927918
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2-acetamido-N-cyano-N-ethyl-3-(4-hydroxyphenyl)propanamide
SMILESCCN(C#N)C(=O)C(Cc1ccc(O)cc1)NC(C)=O
InChIInChI=1S/C14H17N3O3/c1-3-17(9-15)14(20)13(16-10(2)18)8-11-4-6-12(19)7-5-11/h4-7,13,19H,3,8H2,1-2H3,(H,16,18)
InChIKeyIFDQPJIQGQKDTO-UHFFFAOYSA-N
XLogP0.77
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[(4-methylphenyl)methylcarbamoylamino]propanamide
CID 87927857
N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[[(1S)-1-phenylethyl]carbamoylamino]propanamide
CID 87926952
N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[(4-phenoxyphenyl)carbamoylamino]propanamide
CID 87927796
N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide
CID 87926871
2-acetamido-N-(cyanomethyl)-3-(4-hydroxyphenyl)propanamide
CID 87927995
ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 2723594
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
cyanomethyl N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 87926752
(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
butyl (2R)-2-acetamido-3-(4-hydroxyphenyl)propanoate
CID 6426993
2-acetamido-N-but-2-ynyl-3-(4-hydroxyphenyl)propanamide
CID 126831870

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-cyano-N-ethyl-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of 2-acetamido-N-cyano-N-ethyl-3-(4-hydroxyphenyl)propanamide (CID 87927918) is 2-acetamido-N-cyano-N-ethyl-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for 2-acetamido-N-cyano-N-ethyl-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for 2-acetamido-N-cyano-N-ethyl-3-(4-hydroxyphenyl)propanamide is CCN(C#N)C(=O)C(Cc1ccc(O)cc1)NC(C)=O.
What is the InChIKey of 2-acetamido-N-cyano-N-ethyl-3-(4-hydroxyphenyl)propanamide?
The InChIKey is IFDQPJIQGQKDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-3-17(9-15)14(20)13(16-10(2)18)8-11-4-6-12(19)7-5-11/h4-7,13,19H,3,8H2,1-2H3,(H,16,18).
What are the key properties of 2-acetamido-N-cyano-N-ethyl-3-(4-hydroxyphenyl)propanamide?
2-acetamido-N-cyano-N-ethyl-3-(4-hydroxyphenyl)propanamide has a molecular weight of 275.31 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-cyano-N-ethyl-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 87927918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).