N-[1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide

C25H29N3O4 — CID 59417030

IUPACN-[1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide
SMILESCCONC(=O)C(NC(=O)c1ccc(C#Cc2ccc(NC(=O)CC)cc2)cc1)C(C)C
InChIInChI=1S/C25H29N3O4/c1-5-22(29)26-21-15-11-19(12-16-21)8-7-18-9-13-20(14-10-18)24(30)27-23(17(3)4)25(31)28-32-6-2/h9-17,23H,5-6H2,1-4H3,(H,26,29)(H,27,30)(H,28,31)
InChIKeyNMGSEPOKSQVCMM-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.26
Rot. Bonds8

About N-[1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide

N-[1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide (PubChem CID 59417030) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is N-[1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide
PubChem CID59417030
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC NameN-[1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide
SMILESCCONC(=O)C(NC(=O)c1ccc(C#Cc2ccc(NC(=O)CC)cc2)cc1)C(C)C
InChIInChI=1S/C25H29N3O4/c1-5-22(29)26-21-15-11-19(12-16-21)8-7-18-9-13-20(14-10-18)24(30)27-23(17(3)4)25(31)28-32-6-2/h9-17,23H,5-6H2,1-4H3,(H,26,29)(H,27,30)(H,28,31)
InChIKeyNMGSEPOKSQVCMM-UHFFFAOYSA-N
XLogP3.26
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-[(2-bromoacetyl)amino]phenyl]ethynyl]-N-[(2S)-1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 59697899
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide
CID 58343351
4-[4-(6-chloro-3-pyridinyl)buta-1,3-diynyl]-N-[(2S)-1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 59697721
4-ethoxy-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 55334963
4-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58342663
ethyl 4-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzoate
CID 4805935
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[3-(propanoylamino)phenyl]ethynyl]benzamide
CID 59697264
4-[2-[4-[[2-[ethyl(methyl)amino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
CID 158664575
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(propanoylamino)benzamide
CID 58342469
[2-(4-ethylanilino)-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55305811
N-ethoxy-4-(2-phenylethynyl)benzamide
CID 18169125
4-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethynyl]-N-[(2R)-3-ethylsulfinyl-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 87199372

Frequently Asked Questions

What is the IUPAC name of N-[1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide?
The IUPAC name of N-[1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide (CID 59417030) is N-[1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide.
What is the SMILES notation for N-[1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide?
The canonical SMILES for N-[1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide is CCONC(=O)C(NC(=O)c1ccc(C#Cc2ccc(NC(=O)CC)cc2)cc1)C(C)C.
What is the InChIKey of N-[1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide?
The InChIKey is NMGSEPOKSQVCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-5-22(29)26-21-15-11-19(12-16-21)8-7-18-9-13-20(14-10-18)24(30)27-23(17(3)4)25(31)28-32-6-2/h9-17,23H,5-6H2,1-4H3,(H,26,29)(H,27,30)(H,28,31).
What are the key properties of N-[1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide?
N-[1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide has a molecular weight of 435.52 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(ethoxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide is sourced from PubChem (CID 59417030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).