4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]benzamide

C22H23N3O5 — CID 147516799

IUPAC4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]benzamide
SMILESCNC(=O)C(NC(=O)c1ccc(C#Cc2ccc(NCCO)cc2)cc1)C(=O)CO
InChIInChI=1S/C22H23N3O5/c1-23-22(30)20(19(28)14-27)25-21(29)17-8-4-15(5-9-17)2-3-16-6-10-18(11-7-16)24-12-13-26/h4-11,20,24,26-27H,12-14H2,1H3,(H,23,30)(H,25,29)
InChIKeyFKJQFVGNDOBNMQ-UHFFFAOYSA-N
MW409.44 g/mol
LogP-0.10
Rot. Bonds8

About 4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]benzamide

4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]benzamide (PubChem CID 147516799) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]benzamide
PubChem CID147516799
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]benzamide
SMILESCNC(=O)C(NC(=O)c1ccc(C#Cc2ccc(NCCO)cc2)cc1)C(=O)CO
InChIInChI=1S/C22H23N3O5/c1-23-22(30)20(19(28)14-27)25-21(29)17-8-4-15(5-9-17)2-3-16-6-10-18(11-7-16)24-12-13-26/h4-11,20,24,26-27H,12-14H2,1H3,(H,23,30)(H,25,29)
InChIKeyFKJQFVGNDOBNMQ-UHFFFAOYSA-N
XLogP-0.10
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 5-0.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide
CID 157314572
4-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58342663
4-[2-(tert-butylamino)ethylamino]-N-methylbenzamide
CID 107444938
N-hydroxy-2-[[4-(4-hydroxy-3-methoxybut-1-ynyl)benzoyl]amino]-N'-methylpropanediamide
CID 130207676
N-[(3S)-1,4-dihydroxy-4-methyl-2-oxopentan-3-yl]-4-(2-phenylethynyl)benzamide
CID 58342757
2-[[4-(5,6-dihydroxyhexa-1,3-diynyl)benzoyl]amino]-N-hydroxy-N'-methylpropanediamide
CID 118659416
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide
CID 58343351
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(methanesulfonamido)phenyl]ethynyl]benzamide
CID 58343283
4-[2-[4-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58343019
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(butanoylamino)phenyl]ethynyl]benzamide
CID 58343141
4-[2-[4-[[2-[tert-butyl(methyl)amino]acetyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58342995
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-[di(propan-2-yl)amino]acetyl]amino]phenyl]ethynyl]benzamide
CID 58342952

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]benzamide?
The IUPAC name of 4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]benzamide (CID 147516799) is 4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]benzamide.
What is the SMILES notation for 4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]benzamide?
The canonical SMILES for 4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]benzamide is CNC(=O)C(NC(=O)c1ccc(C#Cc2ccc(NCCO)cc2)cc1)C(=O)CO.
What is the InChIKey of 4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]benzamide?
The InChIKey is FKJQFVGNDOBNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-23-22(30)20(19(28)14-27)25-21(29)17-8-4-15(5-9-17)2-3-16-6-10-18(11-7-16)24-12-13-26/h4-11,20,24,26-27H,12-14H2,1H3,(H,23,30)(H,25,29).
What are the key properties of 4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]benzamide?
4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]benzamide has a molecular weight of 409.44 g/mol, XLogP of -0.10, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]benzamide is sourced from PubChem (CID 147516799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).