1-(4-tert-butylphenyl)-2-(pyridin-2-ylmethylamino)ethanone

C18H22N2O — CID 82101747

IUPAC1-(4-tert-butylphenyl)-2-(pyridin-2-ylmethylamino)ethanone
SMILESCC(C)(C)c1ccc(C(=O)CNCc2ccccn2)cc1
InChIInChI=1S/C18H22N2O/c1-18(2,3)15-9-7-14(8-10-15)17(21)13-19-12-16-6-4-5-11-20-16/h4-11,19H,12-13H2,1-3H3
InChIKeyQDJMETNGEMXNAU-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.35
Rot. Bonds5

About 1-(4-tert-butylphenyl)-2-(pyridin-2-ylmethylamino)ethanone

1-(4-tert-butylphenyl)-2-(pyridin-2-ylmethylamino)ethanone (PubChem CID 82101747) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-(pyridin-2-ylmethylamino)ethanone.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-(pyridin-2-ylmethylamino)ethanone
PubChem CID82101747
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name1-(4-tert-butylphenyl)-2-(pyridin-2-ylmethylamino)ethanone
SMILESCC(C)(C)c1ccc(C(=O)CNCc2ccccn2)cc1
InChIInChI=1S/C18H22N2O/c1-18(2,3)15-9-7-14(8-10-15)17(21)13-19-12-16-6-4-5-11-20-16/h4-11,19H,12-13H2,1-3H3
InChIKeyQDJMETNGEMXNAU-UHFFFAOYSA-N
XLogP3.35
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylphenyl)-2-(pyridin-2-ylmethylamino)ethanone
CID 82101225
1-(4-ethoxyphenyl)-2-(pyridin-2-ylmethylamino)ethanone
CID 82101894
1-(3,4-dimethylphenyl)-2-(pyridin-2-ylmethylamino)ethanone
CID 82101270
1-(3,4-difluorophenyl)-2-(pyridin-2-ylmethylamino)ethanone
CID 94274466
4-tert-butyl-N-(pyridin-2-ylmethylcarbamoyl)-N-sulfanylbenzamide
CID 89499214
1-(4-methylphenyl)-3-(pyridin-2-ylmethylamino)propan-1-one
CID 94270980
4-tert-butyl-N-[5-(pyridin-2-ylmethylamino)-2-pyridinyl]benzamide
CID 113027652
4-tert-butyl-N-[6-(pyridin-2-ylmethylamino)-3-pyridinyl]benzamide
CID 113012677
2-phenyl-1-(pyridin-2-ylmethylamino)propan-2-ol
CID 62373506
3-(4-tert-butylphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 2929509
2,2-dimethyl-N,N'-bis(pyridin-2-ylmethyl)propanediamide
CID 108963334
N-(4-tert-butylphenyl)-2-(pyridin-2-ylmethylamino)pyridine-4-carboxamide
CID 109171748

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-(pyridin-2-ylmethylamino)ethanone?
The IUPAC name of 1-(4-tert-butylphenyl)-2-(pyridin-2-ylmethylamino)ethanone (CID 82101747) is 1-(4-tert-butylphenyl)-2-(pyridin-2-ylmethylamino)ethanone.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-(pyridin-2-ylmethylamino)ethanone?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-(pyridin-2-ylmethylamino)ethanone is CC(C)(C)c1ccc(C(=O)CNCc2ccccn2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-(pyridin-2-ylmethylamino)ethanone?
The InChIKey is QDJMETNGEMXNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-18(2,3)15-9-7-14(8-10-15)17(21)13-19-12-16-6-4-5-11-20-16/h4-11,19H,12-13H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-(pyridin-2-ylmethylamino)ethanone?
1-(4-tert-butylphenyl)-2-(pyridin-2-ylmethylamino)ethanone has a molecular weight of 282.39 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-(pyridin-2-ylmethylamino)ethanone is sourced from PubChem (CID 82101747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).