4-[4-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-6-oxo-1-pyridinyl]butanenitrile

C19H22FN3O — CID 171346034

IUPAC4-[4-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-6-oxo-1-pyridinyl]butanenitrile
SMILESCCN(Cc1cc(C)n(CCCC#N)c(=O)c1)c1ccc(F)cc1
InChIInChI=1S/C19H22FN3O/c1-3-22(18-8-6-17(20)7-9-18)14-16-12-15(2)23(19(24)13-16)11-5-4-10-21/h6-9,12-13H,3-5,11,14H2,1-2H3
InChIKeyIYUUFYSJXHARCD-UHFFFAOYSA-N
MW327.40 g/mol
LogP3.63
Rot. Bonds7

About 4-[4-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-6-oxo-1-pyridinyl]butanenitrile

4-[4-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-6-oxo-1-pyridinyl]butanenitrile (PubChem CID 171346034) has the molecular formula C19H22FN3O and a molecular weight of 327.40 g/mol. Its IUPAC name is 4-[4-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-6-oxo-1-pyridinyl]butanenitrile.

Molecular Properties

Compound Name4-[4-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-6-oxo-1-pyridinyl]butanenitrile
PubChem CID171346034
Molecular FormulaC19H22FN3O
Molecular Weight327.40 g/mol
Exact Mass327.17
IUPAC Name4-[4-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-6-oxo-1-pyridinyl]butanenitrile
SMILESCCN(Cc1cc(C)n(CCCC#N)c(=O)c1)c1ccc(F)cc1
InChIInChI=1S/C19H22FN3O/c1-3-22(18-8-6-17(20)7-9-18)14-16-12-15(2)23(19(24)13-16)11-5-4-10-21/h6-9,12-13H,3-5,11,14H2,1-2H3
InChIKeyIYUUFYSJXHARCD-UHFFFAOYSA-N
XLogP3.63
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-6-oxo-1-pyridinyl]butanenitrile?
The IUPAC name of 4-[4-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-6-oxo-1-pyridinyl]butanenitrile (CID 171346034) is 4-[4-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-6-oxo-1-pyridinyl]butanenitrile.
What is the SMILES notation for 4-[4-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-6-oxo-1-pyridinyl]butanenitrile?
The canonical SMILES for 4-[4-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-6-oxo-1-pyridinyl]butanenitrile is CCN(Cc1cc(C)n(CCCC#N)c(=O)c1)c1ccc(F)cc1.
What is the InChIKey of 4-[4-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-6-oxo-1-pyridinyl]butanenitrile?
The InChIKey is IYUUFYSJXHARCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O/c1-3-22(18-8-6-17(20)7-9-18)14-16-12-15(2)23(19(24)13-16)11-5-4-10-21/h6-9,12-13H,3-5,11,14H2,1-2H3.
What are the key properties of 4-[4-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-6-oxo-1-pyridinyl]butanenitrile?
4-[4-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-6-oxo-1-pyridinyl]butanenitrile has a molecular weight of 327.40 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-6-oxo-1-pyridinyl]butanenitrile is sourced from PubChem (CID 171346034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).