1-(6-acetyl-2-pyridinyl)ethanone;bis(2,6-di(propan-2-yl)aniline)

C33H47N3O2 — CID 122573036

IUPAC1-(6-acetyl-2-pyridinyl)ethanone;bis(2,6-di(propan-2-yl)aniline)
SMILESCC(=O)c1cccc(C(C)=O)n1.CC(C)c1cccc(C(C)C)c1N.CC(C)c1cccc(C(C)C)c1N
InChIInChI=1S/2C12H19N.C9H9NO2/c2*1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-6(11)8-4-3-5-9(10-8)7(2)12/h2*5-9H,13H2,1-4H3;3-5H,1-2H3
InChIKeyPAWHIKCCVBDPKC-UHFFFAOYSA-N
MW517.76 g/mol
LogP8.52
Rot. Bonds6

About 1-(6-acetyl-2-pyridinyl)ethanone;bis(2,6-di(propan-2-yl)aniline)

1-(6-acetyl-2-pyridinyl)ethanone;bis(2,6-di(propan-2-yl)aniline) (PubChem CID 122573036) has the molecular formula C33H47N3O2 and a molecular weight of 517.76 g/mol. Its IUPAC name is 1-(6-acetyl-2-pyridinyl)ethanone;bis(2,6-di(propan-2-yl)aniline).

Molecular Properties

Compound Name1-(6-acetyl-2-pyridinyl)ethanone;bis(2,6-di(propan-2-yl)aniline)
PubChem CID122573036
Molecular FormulaC33H47N3O2
Molecular Weight517.76 g/mol
Exact Mass517.37
IUPAC Name1-(6-acetyl-2-pyridinyl)ethanone;bis(2,6-di(propan-2-yl)aniline)
SMILESCC(=O)c1cccc(C(C)=O)n1.CC(C)c1cccc(C(C)C)c1N.CC(C)c1cccc(C(C)C)c1N
InChIInChI=1S/2C12H19N.C9H9NO2/c2*1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-6(11)8-4-3-5-9(10-8)7(2)12/h2*5-9H,13H2,1-4H3;3-5H,1-2H3
InChIKeyPAWHIKCCVBDPKC-UHFFFAOYSA-N
XLogP8.52
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.76
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanone;hydrochloride
CID 87925983
1-[6-[6-[6-[6-(6-acetyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]ethanone
CID 86093047
methyl 6-acetylpyridine-2-carboxylate
CID 11412711
1-[6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]ethanone
CID 136803768
1-(6-acetyl-2-pyridinyl)-1-aminopropan-2-one
CID 67820848
CID 88957229
CID 88957229
1-[6-[(E)-N-iodo-C-methylcarbonimidoyl]-2-pyridinyl]ethanone
CID 143596814
2-methyl-6-propan-2-ylaniline
CID 162117439
1-(3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)ethanone
CID 175936626
1-(2-hydroxy-6-propan-2-ylphenyl)ethanone
CID 130031479
azane;N-[2,6-di(propan-2-yl)phenyl]-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron
CID 16726514
6-acetylpyridine-2-carboxylic acid;6-ethanethioylpyridine-2-carboxylic acid
CID 144731400

Frequently Asked Questions

What is the IUPAC name of 1-(6-acetyl-2-pyridinyl)ethanone;bis(2,6-di(propan-2-yl)aniline)?
The IUPAC name of 1-(6-acetyl-2-pyridinyl)ethanone;bis(2,6-di(propan-2-yl)aniline) (CID 122573036) is 1-(6-acetyl-2-pyridinyl)ethanone;bis(2,6-di(propan-2-yl)aniline).
What is the SMILES notation for 1-(6-acetyl-2-pyridinyl)ethanone;bis(2,6-di(propan-2-yl)aniline)?
The canonical SMILES for 1-(6-acetyl-2-pyridinyl)ethanone;bis(2,6-di(propan-2-yl)aniline) is CC(=O)c1cccc(C(C)=O)n1.CC(C)c1cccc(C(C)C)c1N.CC(C)c1cccc(C(C)C)c1N.
What is the InChIKey of 1-(6-acetyl-2-pyridinyl)ethanone;bis(2,6-di(propan-2-yl)aniline)?
The InChIKey is PAWHIKCCVBDPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H19N.C9H9NO2/c2*1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-6(11)8-4-3-5-9(10-8)7(2)12/h2*5-9H,13H2,1-4H3;3-5H,1-2H3.
What are the key properties of 1-(6-acetyl-2-pyridinyl)ethanone;bis(2,6-di(propan-2-yl)aniline)?
1-(6-acetyl-2-pyridinyl)ethanone;bis(2,6-di(propan-2-yl)aniline) has a molecular weight of 517.76 g/mol, XLogP of 8.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-acetyl-2-pyridinyl)ethanone;bis(2,6-di(propan-2-yl)aniline) is sourced from PubChem (CID 122573036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).