N-(2-methyl-2-pyridin-3-ylpropyl)-3-oxobutanamide

C13H18N2O2 — CID 115176671

IUPACN-(2-methyl-2-pyridin-3-ylpropyl)-3-oxobutanamide
SMILESCC(=O)CC(=O)NCC(C)(C)c1cccnc1
InChIInChI=1S/C13H18N2O2/c1-10(16)7-12(17)15-9-13(2,3)11-5-4-6-14-8-11/h4-6,8H,7,9H2,1-3H3,(H,15,17)
InChIKeyBGAMJPQSDZJTAZ-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.45
Rot. Bonds5

About N-(2-methyl-2-pyridin-3-ylpropyl)-3-oxobutanamide

N-(2-methyl-2-pyridin-3-ylpropyl)-3-oxobutanamide (PubChem CID 115176671) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is N-(2-methyl-2-pyridin-3-ylpropyl)-3-oxobutanamide.

Molecular Properties

Compound NameN-(2-methyl-2-pyridin-3-ylpropyl)-3-oxobutanamide
PubChem CID115176671
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC NameN-(2-methyl-2-pyridin-3-ylpropyl)-3-oxobutanamide
SMILESCC(=O)CC(=O)NCC(C)(C)c1cccnc1
InChIInChI=1S/C13H18N2O2/c1-10(16)7-12(17)15-9-13(2,3)11-5-4-6-14-8-11/h4-6,8H,7,9H2,1-3H3,(H,15,17)
InChIKeyBGAMJPQSDZJTAZ-UHFFFAOYSA-N
XLogP1.45
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methyl-2-pyridin-3-ylpropyl)-3-sulfanylpropanamide
CID 115168144
4-[(2-methyl-2-pyridin-3-ylpropyl)amino]-4-oxobutanoic acid
CID 115163778
(2-methyl-2-pyridin-3-ylpropyl)urea
CID 115168843
2-cyano-N-(2-methyl-2-pyridin-3-ylpropyl)acetamide
CID 115173451
4-amino-N-(2-methyl-2-pyridin-3-ylpropyl)butanamide
CID 115155544
2-methyl-4-[(2-methyl-2-pyridin-3-ylpropyl)amino]-4-oxobutanoic acid
CID 115165229
2,2-dimethyl-3-[(2-methyl-2-pyridin-3-ylpropyl)amino]-3-oxopropanoic acid
CID 115164093
3-amino-2,2-dimethyl-N-(2-methyl-2-pyridin-3-ylpropyl)propanamide
CID 115154800
4-amino-2,2-dimethyl-N-(2-methyl-2-pyridin-3-ylpropyl)butanamide
CID 115157165
2-(hydroxymethyl)-N-(2-methyl-2-pyridin-3-ylpropyl)butanamide
CID 115186797
2,4-dimethyl-4-pyridin-3-ylpentan-2-ol
CID 145044151
4-[(2-methyl-2-pyridin-3-ylpropyl)amino]butanoic acid
CID 115218841

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-2-pyridin-3-ylpropyl)-3-oxobutanamide?
The IUPAC name of N-(2-methyl-2-pyridin-3-ylpropyl)-3-oxobutanamide (CID 115176671) is N-(2-methyl-2-pyridin-3-ylpropyl)-3-oxobutanamide.
What is the SMILES notation for N-(2-methyl-2-pyridin-3-ylpropyl)-3-oxobutanamide?
The canonical SMILES for N-(2-methyl-2-pyridin-3-ylpropyl)-3-oxobutanamide is CC(=O)CC(=O)NCC(C)(C)c1cccnc1.
What is the InChIKey of N-(2-methyl-2-pyridin-3-ylpropyl)-3-oxobutanamide?
The InChIKey is BGAMJPQSDZJTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-10(16)7-12(17)15-9-13(2,3)11-5-4-6-14-8-11/h4-6,8H,7,9H2,1-3H3,(H,15,17).
What are the key properties of N-(2-methyl-2-pyridin-3-ylpropyl)-3-oxobutanamide?
N-(2-methyl-2-pyridin-3-ylpropyl)-3-oxobutanamide has a molecular weight of 234.30 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-2-pyridin-3-ylpropyl)-3-oxobutanamide is sourced from PubChem (CID 115176671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).