4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-(3-ethanimidoylphenyl)-1,4-benzoxazin-3-one

C28H37N3O2 — CID 59104535

IUPAC4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-(3-ethanimidoylphenyl)-1,4-benzoxazin-3-one
SMILES[H]/N=C(\C)c1cccc(C2Oc3ccccc3N(CCCCCN3[C@H](C)CCC[C@@H]3C)C2=O)c1
InChIInChI=1S/C28H37N3O2/c1-20-11-9-12-21(2)30(20)17-7-4-8-18-31-25-15-5-6-16-26(25)33-27(28(31)32)24-14-10-13-23(19-24)22(3)29/h5-6,10,13-16,19-21,27,29H,4,7-9,11-12,17-18H2,1-3H3/b29-22+/t20-,21+,27?
InChIKeyCWYNOVKTURKLLB-ZYLNRFTFSA-N
MW447.62 g/mol
LogP5.97
Rot. Bonds8

About 4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-(3-ethanimidoylphenyl)-1,4-benzoxazin-3-one

4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-(3-ethanimidoylphenyl)-1,4-benzoxazin-3-one (PubChem CID 59104535) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is 4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-(3-ethanimidoylphenyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-(3-ethanimidoylphenyl)-1,4-benzoxazin-3-one
PubChem CID59104535
Molecular FormulaC28H37N3O2
Molecular Weight447.62 g/mol
Exact Mass447.29
IUPAC Name4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-(3-ethanimidoylphenyl)-1,4-benzoxazin-3-one
SMILES[H]/N=C(\C)c1cccc(C2Oc3ccccc3N(CCCCCN3[C@H](C)CCC[C@@H]3C)C2=O)c1
InChIInChI=1S/C28H37N3O2/c1-20-11-9-12-21(2)30(20)17-7-4-8-18-31-25-15-5-6-16-26(25)33-27(28(31)32)24-14-10-13-23(19-24)22(3)29/h5-6,10,13-16,19-21,27,29H,4,7-9,11-12,17-18H2,1-3H3/b29-22+/t20-,21+,27?
InChIKeyCWYNOVKTURKLLB-ZYLNRFTFSA-N
XLogP5.97
TPSA56.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[4-[6-(2,6-dimethylpiperidin-1-yl)hexyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide
CID 18675298
3-[4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3-oxo-1,4-benzoxazin-2-yl]-N'-hydroxybenzenecarboximidamide
CID 18675052
4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-phenyl-1,4-benzoxazin-3-one
CID 10740121
3-[4-[6-[(2R,6S)-2,6-dimethylpiperidin-1-yl]hexyl]-3-oxo-1,4-benzoxazin-2-yl]benzonitrile
CID 10551331
[(Z)-[amino-[3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]phenyl]methylidene]amino] 2,2,2-trifluoroacetate
CID 10745453
2-(3,4-dichlorophenyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzoxazin-3-one
CID 10743171
3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-nitro-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide
CID 23555311
3-[6-(benzylsulfonylamino)-4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide
CID 23555318
2-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]-1,3-oxazole-5-carboximidamide
CID 23555259
3-[4-(5-morpholin-4-ylpentyl)-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide
CID 10669933
2-(4-amino-3-pyridinyl)-4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-1,4-benzoxazin-3-one
CID 23555267
3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-methyl-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide
CID 23555423

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-(3-ethanimidoylphenyl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-(3-ethanimidoylphenyl)-1,4-benzoxazin-3-one (CID 59104535) is 4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-(3-ethanimidoylphenyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-(3-ethanimidoylphenyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-(3-ethanimidoylphenyl)-1,4-benzoxazin-3-one is [H]/N=C(\C)c1cccc(C2Oc3ccccc3N(CCCCCN3[C@H](C)CCC[C@@H]3C)C2=O)c1.
What is the InChIKey of 4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-(3-ethanimidoylphenyl)-1,4-benzoxazin-3-one?
The InChIKey is CWYNOVKTURKLLB-ZYLNRFTFSA-N. The full InChI is InChI=1S/C28H37N3O2/c1-20-11-9-12-21(2)30(20)17-7-4-8-18-31-25-15-5-6-16-26(25)33-27(28(31)32)24-14-10-13-23(19-24)22(3)29/h5-6,10,13-16,19-21,27,29H,4,7-9,11-12,17-18H2,1-3H3/b29-22+/t20-,21+,27?.
What are the key properties of 4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-(3-ethanimidoylphenyl)-1,4-benzoxazin-3-one?
4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-(3-ethanimidoylphenyl)-1,4-benzoxazin-3-one has a molecular weight of 447.62 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-(3-ethanimidoylphenyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 59104535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).