3-[(1E)-1-[(2S,6R)-4-[(4-fluoro-3,5-dimethylphenyl)methylimino]-2,6-dimethylpiperidin-3-ylidene]ethyl]-1H-imidazol-2-one

C21H27FN4O — CID 142310136

IUPAC3-[(1E)-1-[(2S,6R)-4-[(4-fluoro-3,5-dimethylphenyl)methylimino]-2,6-dimethylpiperidin-3-ylidene]ethyl]-1H-imidazol-2-one
SMILESC/C(=C1C(=N\Cc2cc(C)c(F)c(C)c2)\C[C@@H](C)N[C@H]\1C)n1cc[nH]c1=O
InChIInChI=1S/C21H27FN4O/c1-12-8-17(9-13(2)20(12)22)11-24-18-10-14(3)25-15(4)19(18)16(5)26-7-6-23-21(26)27/h6-9,14-15,25H,10-11H2,1-5H3,(H,23,27)/b19-16+,24-18+/t14-,15+/m1/s1
InChIKeyRPNGXIACULZVDY-ZWKDOXLDSA-N
MW370.47 g/mol
LogP3.57
Rot. Bonds3

About 3-[(1E)-1-[(2S,6R)-4-[(4-fluoro-3,5-dimethylphenyl)methylimino]-2,6-dimethylpiperidin-3-ylidene]ethyl]-1H-imidazol-2-one

3-[(1E)-1-[(2S,6R)-4-[(4-fluoro-3,5-dimethylphenyl)methylimino]-2,6-dimethylpiperidin-3-ylidene]ethyl]-1H-imidazol-2-one (PubChem CID 142310136) has the molecular formula C21H27FN4O and a molecular weight of 370.47 g/mol. Its IUPAC name is 3-[(1E)-1-[(2S,6R)-4-[(4-fluoro-3,5-dimethylphenyl)methylimino]-2,6-dimethylpiperidin-3-ylidene]ethyl]-1H-imidazol-2-one.

Molecular Properties

Compound Name3-[(1E)-1-[(2S,6R)-4-[(4-fluoro-3,5-dimethylphenyl)methylimino]-2,6-dimethylpiperidin-3-ylidene]ethyl]-1H-imidazol-2-one
PubChem CID142310136
Molecular FormulaC21H27FN4O
Molecular Weight370.47 g/mol
Exact Mass370.22
IUPAC Name3-[(1E)-1-[(2S,6R)-4-[(4-fluoro-3,5-dimethylphenyl)methylimino]-2,6-dimethylpiperidin-3-ylidene]ethyl]-1H-imidazol-2-one
SMILESC/C(=C1C(=N\Cc2cc(C)c(F)c(C)c2)\C[C@@H](C)N[C@H]\1C)n1cc[nH]c1=O
InChIInChI=1S/C21H27FN4O/c1-12-8-17(9-13(2)20(12)22)11-24-18-10-14(3)25-15(4)19(18)16(5)26-7-6-23-21(26)27/h6-9,14-15,25H,10-11H2,1-5H3,(H,23,27)/b19-16+,24-18+/t14-,15+/m1/s1
InChIKeyRPNGXIACULZVDY-ZWKDOXLDSA-N
XLogP3.57
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1E)-1-[(2S,6R)-4-[(4-fluoro-3,5-dimethylphenyl)methylimino]-2,6-dimethylpiperidin-3-ylidene]ethyl]-1H-imidazol-2-one?
The IUPAC name of 3-[(1E)-1-[(2S,6R)-4-[(4-fluoro-3,5-dimethylphenyl)methylimino]-2,6-dimethylpiperidin-3-ylidene]ethyl]-1H-imidazol-2-one (CID 142310136) is 3-[(1E)-1-[(2S,6R)-4-[(4-fluoro-3,5-dimethylphenyl)methylimino]-2,6-dimethylpiperidin-3-ylidene]ethyl]-1H-imidazol-2-one.
What is the SMILES notation for 3-[(1E)-1-[(2S,6R)-4-[(4-fluoro-3,5-dimethylphenyl)methylimino]-2,6-dimethylpiperidin-3-ylidene]ethyl]-1H-imidazol-2-one?
The canonical SMILES for 3-[(1E)-1-[(2S,6R)-4-[(4-fluoro-3,5-dimethylphenyl)methylimino]-2,6-dimethylpiperidin-3-ylidene]ethyl]-1H-imidazol-2-one is C/C(=C1C(=N\Cc2cc(C)c(F)c(C)c2)\C[C@@H](C)N[C@H]\1C)n1cc[nH]c1=O.
What is the InChIKey of 3-[(1E)-1-[(2S,6R)-4-[(4-fluoro-3,5-dimethylphenyl)methylimino]-2,6-dimethylpiperidin-3-ylidene]ethyl]-1H-imidazol-2-one?
The InChIKey is RPNGXIACULZVDY-ZWKDOXLDSA-N. The full InChI is InChI=1S/C21H27FN4O/c1-12-8-17(9-13(2)20(12)22)11-24-18-10-14(3)25-15(4)19(18)16(5)26-7-6-23-21(26)27/h6-9,14-15,25H,10-11H2,1-5H3,(H,23,27)/b19-16+,24-18+/t14-,15+/m1/s1.
What are the key properties of 3-[(1E)-1-[(2S,6R)-4-[(4-fluoro-3,5-dimethylphenyl)methylimino]-2,6-dimethylpiperidin-3-ylidene]ethyl]-1H-imidazol-2-one?
3-[(1E)-1-[(2S,6R)-4-[(4-fluoro-3,5-dimethylphenyl)methylimino]-2,6-dimethylpiperidin-3-ylidene]ethyl]-1H-imidazol-2-one has a molecular weight of 370.47 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E)-1-[(2S,6R)-4-[(4-fluoro-3,5-dimethylphenyl)methylimino]-2,6-dimethylpiperidin-3-ylidene]ethyl]-1H-imidazol-2-one is sourced from PubChem (CID 142310136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).