N-(1-amino-1-oxobutan-2-yl)-4-(2-pyridin-3-ylethynyl)benzamide

C18H17N3O2 — CID 171510007

IUPACN-(1-amino-1-oxobutan-2-yl)-4-(2-pyridin-3-ylethynyl)benzamide
SMILESCCC(NC(=O)c1ccc(C#Cc2cccnc2)cc1)C(N)=O
InChIInChI=1S/C18H17N3O2/c1-2-16(17(19)22)21-18(23)15-9-7-13(8-10-15)5-6-14-4-3-11-20-12-14/h3-4,7-12,16H,2H2,1H3,(H2,19,22)(H,21,23)
InChIKeyFKMHFMLVTODJPG-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.48
Rot. Bonds4

About N-(1-amino-1-oxobutan-2-yl)-4-(2-pyridin-3-ylethynyl)benzamide

N-(1-amino-1-oxobutan-2-yl)-4-(2-pyridin-3-ylethynyl)benzamide (PubChem CID 171510007) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is N-(1-amino-1-oxobutan-2-yl)-4-(2-pyridin-3-ylethynyl)benzamide.

Molecular Properties

Compound NameN-(1-amino-1-oxobutan-2-yl)-4-(2-pyridin-3-ylethynyl)benzamide
PubChem CID171510007
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC NameN-(1-amino-1-oxobutan-2-yl)-4-(2-pyridin-3-ylethynyl)benzamide
SMILESCCC(NC(=O)c1ccc(C#Cc2cccnc2)cc1)C(N)=O
InChIInChI=1S/C18H17N3O2/c1-2-16(17(19)22)21-18(23)15-9-7-13(8-10-15)5-6-14-4-3-11-20-12-14/h3-4,7-12,16H,2H2,1H3,(H2,19,22)(H,21,23)
InChIKeyFKMHFMLVTODJPG-UHFFFAOYSA-N
XLogP1.48
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(2-pyridin-3-ylethynyl)benzamide
CID 58343493
1-[4-(2-pyridin-3-ylethynyl)phenyl]ethanone
CID 86068222
methyl 4-(2-pyridin-3-ylethynyl)benzoate
CID 15898469
N-[(2R)-1-amino-1-oxobutan-2-yl]-2-hydroxy-3-pyridin-3-ylbenzamide
CID 141112111
methyl (2S)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]butanoate
CID 89042744
N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-4-(pyridin-3-ylmethylsulfanyl)benzamide
CID 97057365
(2S)-2-[4-(pyridin-3-ylmethoxy)anilino]butanamide
CID 95767486
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-4-pyridin-3-yloxybenzamide
CID 49083866
N-[(2R)-pentan-2-yl]-4-(2-phenylethynyl)benzamide
CID 32690633
methyl 2-[(4-cyanobenzoyl)amino]butanoate
CID 113252769
methyl 2-(pyridine-3-carbonylamino)pentanoate
CID 123866102
(2S)-2-[[4-[2-(5-pyridin-2-ylthiophen-2-yl)ethynyl]benzoyl]amino]butanoic acid
CID 155392848

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxobutan-2-yl)-4-(2-pyridin-3-ylethynyl)benzamide?
The IUPAC name of N-(1-amino-1-oxobutan-2-yl)-4-(2-pyridin-3-ylethynyl)benzamide (CID 171510007) is N-(1-amino-1-oxobutan-2-yl)-4-(2-pyridin-3-ylethynyl)benzamide.
What is the SMILES notation for N-(1-amino-1-oxobutan-2-yl)-4-(2-pyridin-3-ylethynyl)benzamide?
The canonical SMILES for N-(1-amino-1-oxobutan-2-yl)-4-(2-pyridin-3-ylethynyl)benzamide is CCC(NC(=O)c1ccc(C#Cc2cccnc2)cc1)C(N)=O.
What is the InChIKey of N-(1-amino-1-oxobutan-2-yl)-4-(2-pyridin-3-ylethynyl)benzamide?
The InChIKey is FKMHFMLVTODJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-2-16(17(19)22)21-18(23)15-9-7-13(8-10-15)5-6-14-4-3-11-20-12-14/h3-4,7-12,16H,2H2,1H3,(H2,19,22)(H,21,23).
What are the key properties of N-(1-amino-1-oxobutan-2-yl)-4-(2-pyridin-3-ylethynyl)benzamide?
N-(1-amino-1-oxobutan-2-yl)-4-(2-pyridin-3-ylethynyl)benzamide has a molecular weight of 307.35 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-oxobutan-2-yl)-4-(2-pyridin-3-ylethynyl)benzamide is sourced from PubChem (CID 171510007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).