4-(4-tert-butylphenyl)-4-oxo-N-(3-pyridin-3-ylpropyl)butanamide

C22H28N2O2 — CID 110616007

IUPAC4-(4-tert-butylphenyl)-4-oxo-N-(3-pyridin-3-ylpropyl)butanamide
SMILESCC(C)(C)c1ccc(C(=O)CCC(=O)NCCCc2cccnc2)cc1
InChIInChI=1S/C22H28N2O2/c1-22(2,3)19-10-8-18(9-11-19)20(25)12-13-21(26)24-15-5-7-17-6-4-14-23-16-17/h4,6,8-11,14,16H,5,7,12-13,15H2,1-3H3,(H,24,26)
InChIKeyZQYJZPLUJWCSSG-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.09
Rot. Bonds8

About 4-(4-tert-butylphenyl)-4-oxo-N-(3-pyridin-3-ylpropyl)butanamide

4-(4-tert-butylphenyl)-4-oxo-N-(3-pyridin-3-ylpropyl)butanamide (PubChem CID 110616007) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-4-oxo-N-(3-pyridin-3-ylpropyl)butanamide.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-4-oxo-N-(3-pyridin-3-ylpropyl)butanamide
PubChem CID110616007
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name4-(4-tert-butylphenyl)-4-oxo-N-(3-pyridin-3-ylpropyl)butanamide
SMILESCC(C)(C)c1ccc(C(=O)CCC(=O)NCCCc2cccnc2)cc1
InChIInChI=1S/C22H28N2O2/c1-22(2,3)19-10-8-18(9-11-19)20(25)12-13-21(26)24-15-5-7-17-6-4-14-23-16-17/h4,6,8-11,14,16H,5,7,12-13,15H2,1-3H3,(H,24,26)
InChIKeyZQYJZPLUJWCSSG-UHFFFAOYSA-N
XLogP4.09
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chlorophenyl)-4-oxo-N-(3-pyridin-3-ylpropyl)butanamide
CID 110607164
1-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 159913920
3-(3,4-dimethylphenyl)-N-(3-pyridin-3-ylpropyl)propanamide
CID 91761122
N-[3-(dimethylamino)propyl]-4-pyridin-3-ylbutanamide
CID 110408294
N-(4-methoxybutyl)-4-pyridin-3-ylbutanamide
CID 110610244
N-(2-phenylethyl)-4-pyridin-3-ylbutanamide
CID 110410890
methyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate
CID 115174685
N-(3-phenylpropyl)-3-(pyridin-3-ylmethylamino)propanamide
CID 109023651
4-tert-butyl-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]benzamide
CID 27554699
1-(4-fluorophenyl)-4-pyridin-3-ylbutan-1-one
CID 57095920
4-(4-tert-butylphenyl)-N-(2-methoxyethyl)-4-oxobutanamide
CID 110297948
1-propyl-3-(3-pyridin-3-ylpropyl)urea
CID 110400279

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-4-oxo-N-(3-pyridin-3-ylpropyl)butanamide?
The IUPAC name of 4-(4-tert-butylphenyl)-4-oxo-N-(3-pyridin-3-ylpropyl)butanamide (CID 110616007) is 4-(4-tert-butylphenyl)-4-oxo-N-(3-pyridin-3-ylpropyl)butanamide.
What is the SMILES notation for 4-(4-tert-butylphenyl)-4-oxo-N-(3-pyridin-3-ylpropyl)butanamide?
The canonical SMILES for 4-(4-tert-butylphenyl)-4-oxo-N-(3-pyridin-3-ylpropyl)butanamide is CC(C)(C)c1ccc(C(=O)CCC(=O)NCCCc2cccnc2)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-4-oxo-N-(3-pyridin-3-ylpropyl)butanamide?
The InChIKey is ZQYJZPLUJWCSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-22(2,3)19-10-8-18(9-11-19)20(25)12-13-21(26)24-15-5-7-17-6-4-14-23-16-17/h4,6,8-11,14,16H,5,7,12-13,15H2,1-3H3,(H,24,26).
What are the key properties of 4-(4-tert-butylphenyl)-4-oxo-N-(3-pyridin-3-ylpropyl)butanamide?
4-(4-tert-butylphenyl)-4-oxo-N-(3-pyridin-3-ylpropyl)butanamide has a molecular weight of 352.48 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-4-oxo-N-(3-pyridin-3-ylpropyl)butanamide is sourced from PubChem (CID 110616007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).