1-[6-(N-butyl-C-methylcarbonimidoyl)-2-pyridinyl]ethanone

C13H18N2O — CID 138733924

IUPAC1-[6-(N-butyl-C-methylcarbonimidoyl)-2-pyridinyl]ethanone
SMILESCCCC/N=C(\C)c1cccc(C(C)=O)n1
InChIInChI=1S/C13H18N2O/c1-4-5-9-14-10(2)12-7-6-8-13(15-12)11(3)16/h6-8H,4-5,9H2,1-3H3/b14-10+
InChIKeyDQVVDLMGNDFIIV-GXDHUFHOSA-N
MW218.30 g/mol
LogP2.89
Rot. Bonds5

About 1-[6-(N-butyl-C-methylcarbonimidoyl)-2-pyridinyl]ethanone

1-[6-(N-butyl-C-methylcarbonimidoyl)-2-pyridinyl]ethanone (PubChem CID 138733924) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-[6-(N-butyl-C-methylcarbonimidoyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[6-(N-butyl-C-methylcarbonimidoyl)-2-pyridinyl]ethanone
PubChem CID138733924
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name1-[6-(N-butyl-C-methylcarbonimidoyl)-2-pyridinyl]ethanone
SMILESCCCC/N=C(\C)c1cccc(C(C)=O)n1
InChIInChI=1S/C13H18N2O/c1-4-5-9-14-10(2)12-7-6-8-13(15-12)11(3)16/h6-8H,4-5,9H2,1-3H3/b14-10+
InChIKeyDQVVDLMGNDFIIV-GXDHUFHOSA-N
XLogP2.89
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]ethanone
CID 136803768
N-butyl-1-pyridin-2-ylethanimine
CID 583773
1-[6-[(E)-N-iodo-C-methylcarbonimidoyl]-2-pyridinyl]ethanone
CID 143596814
4-[1-[6-[N-[3-(dimethylamino)propyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-N,N-dimethylbutan-1-amine;rhodium
CID 140723720
cobalt;3-[1-[6-[N-(3-diphenylphosphaniumylpropyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]propyl-diphenylphosphanium;propane;hydrochloride
CID 158410528
1-[6-[6-[6-[6-(6-acetyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]ethanone
CID 86093047
1-[6-(pentylamino)-2-pyridinyl]ethanone
CID 68551808
1-(6-pentanoyl-2-pyridinyl)pentan-1-one
CID 169018185
1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanone;hydrochloride
CID 87925983
ethane;1-[6-[N-(4-hydroxyphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanone
CID 158021685
1-[6-[N-[2-(diphenylphosphanylmethyl)pentyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(3-diphenylphosphanylpropyl)ethanimine
CID 130233405
1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-pent-4-enylethanimine
CID 102031866

Frequently Asked Questions

What is the IUPAC name of 1-[6-(N-butyl-C-methylcarbonimidoyl)-2-pyridinyl]ethanone?
The IUPAC name of 1-[6-(N-butyl-C-methylcarbonimidoyl)-2-pyridinyl]ethanone (CID 138733924) is 1-[6-(N-butyl-C-methylcarbonimidoyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[6-(N-butyl-C-methylcarbonimidoyl)-2-pyridinyl]ethanone?
The canonical SMILES for 1-[6-(N-butyl-C-methylcarbonimidoyl)-2-pyridinyl]ethanone is CCCC/N=C(\C)c1cccc(C(C)=O)n1.
What is the InChIKey of 1-[6-(N-butyl-C-methylcarbonimidoyl)-2-pyridinyl]ethanone?
The InChIKey is DQVVDLMGNDFIIV-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H18N2O/c1-4-5-9-14-10(2)12-7-6-8-13(15-12)11(3)16/h6-8H,4-5,9H2,1-3H3/b14-10+.
What are the key properties of 1-[6-(N-butyl-C-methylcarbonimidoyl)-2-pyridinyl]ethanone?
1-[6-(N-butyl-C-methylcarbonimidoyl)-2-pyridinyl]ethanone has a molecular weight of 218.30 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(N-butyl-C-methylcarbonimidoyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 138733924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).