4-[2-(4-aminophenyl)ethynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;ethene

C21H23N3O4 — CID 171510052

IUPAC4-[2-(4-aminophenyl)ethynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;ethene
SMILESC=C.CC(O)C(NC(=O)c1ccc(C#Cc2ccc(N)cc2)cc1)C(=O)NO
InChIInChI=1S/C19H19N3O4.C2H4/c1-12(23)17(19(25)22-26)21-18(24)15-8-4-13(5-9-15)2-3-14-6-10-16(20)11-7-14;1-2/h4-12,17,23,26H,20H2,1H3,(H,21,24)(H,22,25);1-2H2
InChIKeyAJJANOCABWRCBP-UHFFFAOYSA-N
MW381.43 g/mol
LogP1.46
Rot. Bonds4

About 4-[2-(4-aminophenyl)ethynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;ethene

4-[2-(4-aminophenyl)ethynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;ethene (PubChem CID 171510052) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 4-[2-(4-aminophenyl)ethynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;ethene.

Molecular Properties

Compound Name4-[2-(4-aminophenyl)ethynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;ethene
PubChem CID171510052
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name4-[2-(4-aminophenyl)ethynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;ethene
SMILESC=C.CC(O)C(NC(=O)c1ccc(C#Cc2ccc(N)cc2)cc1)C(=O)NO
InChIInChI=1S/C19H19N3O4.C2H4/c1-12(23)17(19(25)22-26)21-18(24)15-8-4-13(5-9-15)2-3-14-6-10-16(20)11-7-14;1-2/h4-12,17,23,26H,20H2,1H3,(H,21,24)(H,22,25);1-2H2
InChIKeyAJJANOCABWRCBP-UHFFFAOYSA-N
XLogP1.46
TPSA124.68 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3R)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]-3-hydroxybutanoate
CID 130347727
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide
CID 25165077
(2S,3R)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 87084915
4-[2-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
CID 159026636
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(trifluoromethyl)phenyl]buta-1,3-diynyl]benzamide
CID 59417401
4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58342844
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(3-methoxyphenyl)ethynyl]benzamide
CID 59697903
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-pyrazin-2-ylethynyl)benzamide
CID 59697748
N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[5-(hydroxymethyl)thiophen-2-yl]ethynyl]benzamide
CID 155407311
4-[2-[4-[(2,2-difluoroethylamino)methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 162545741
4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[1-hydroxy-3-(hydroxyamino)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]benzamide
CID 56928479
4-[4-[4-(ethylaminomethyl)phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59698197

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminophenyl)ethynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;ethene?
The IUPAC name of 4-[2-(4-aminophenyl)ethynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;ethene (CID 171510052) is 4-[2-(4-aminophenyl)ethynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;ethene.
What is the SMILES notation for 4-[2-(4-aminophenyl)ethynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;ethene?
The canonical SMILES for 4-[2-(4-aminophenyl)ethynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;ethene is C=C.CC(O)C(NC(=O)c1ccc(C#Cc2ccc(N)cc2)cc1)C(=O)NO.
What is the InChIKey of 4-[2-(4-aminophenyl)ethynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;ethene?
The InChIKey is AJJANOCABWRCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4.C2H4/c1-12(23)17(19(25)22-26)21-18(24)15-8-4-13(5-9-15)2-3-14-6-10-16(20)11-7-14;1-2/h4-12,17,23,26H,20H2,1H3,(H,21,24)(H,22,25);1-2H2.
What are the key properties of 4-[2-(4-aminophenyl)ethynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;ethene?
4-[2-(4-aminophenyl)ethynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;ethene has a molecular weight of 381.43 g/mol, XLogP of 1.46, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminophenyl)ethynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;ethene is sourced from PubChem (CID 171510052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).