2-acetamido-N-but-2-ynyl-3-(4-hydroxyphenyl)propanamide

C15H18N2O3 — CID 126831870

IUPAC2-acetamido-N-but-2-ynyl-3-(4-hydroxyphenyl)propanamide
SMILESCC#CCNC(=O)C(Cc1ccc(O)cc1)NC(C)=O
InChIInChI=1S/C15H18N2O3/c1-3-4-9-16-15(20)14(17-11(2)18)10-12-5-7-13(19)8-6-12/h5-8,14,19H,9-10H2,1-2H3,(H,16,20)(H,17,18)
InChIKeyVMEJOJJTSBNDIG-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.58
Rot. Bonds5

About 2-acetamido-N-but-2-ynyl-3-(4-hydroxyphenyl)propanamide

2-acetamido-N-but-2-ynyl-3-(4-hydroxyphenyl)propanamide (PubChem CID 126831870) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-acetamido-N-but-2-ynyl-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name2-acetamido-N-but-2-ynyl-3-(4-hydroxyphenyl)propanamide
PubChem CID126831870
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-acetamido-N-but-2-ynyl-3-(4-hydroxyphenyl)propanamide
SMILESCC#CCNC(=O)C(Cc1ccc(O)cc1)NC(C)=O
InChIInChI=1S/C15H18N2O3/c1-3-4-9-16-15(20)14(17-11(2)18)10-12-5-7-13(19)8-6-12/h5-8,14,19H,9-10H2,1-2H3,(H,16,20)(H,17,18)
InChIKeyVMEJOJJTSBNDIG-UHFFFAOYSA-N
XLogP0.58
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-N-(cyanomethyl)-3-(4-hydroxyphenyl)propanamide
CID 87927995
(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
2-[3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-phenylpropanamide
CID 70938229
(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-[[(2R)-4-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxybutan-2-yl]amino]-3-phenylpropanamide
CID 163751309
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
CID 102417733
(2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide;bis(2,2,2-trifluoroacetic acid)
CID 10145998
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 15931055
(2S)-2-acetamido-N-(2-amino-2-oxoethyl)-3-(4-aminophenyl)propanamide
CID 131851064

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-but-2-ynyl-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of 2-acetamido-N-but-2-ynyl-3-(4-hydroxyphenyl)propanamide (CID 126831870) is 2-acetamido-N-but-2-ynyl-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for 2-acetamido-N-but-2-ynyl-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for 2-acetamido-N-but-2-ynyl-3-(4-hydroxyphenyl)propanamide is CC#CCNC(=O)C(Cc1ccc(O)cc1)NC(C)=O.
What is the InChIKey of 2-acetamido-N-but-2-ynyl-3-(4-hydroxyphenyl)propanamide?
The InChIKey is VMEJOJJTSBNDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-3-4-9-16-15(20)14(17-11(2)18)10-12-5-7-13(19)8-6-12/h5-8,14,19H,9-10H2,1-2H3,(H,16,20)(H,17,18).
What are the key properties of 2-acetamido-N-but-2-ynyl-3-(4-hydroxyphenyl)propanamide?
2-acetamido-N-but-2-ynyl-3-(4-hydroxyphenyl)propanamide has a molecular weight of 274.32 g/mol, XLogP of 0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-but-2-ynyl-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 126831870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).