1-[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea

C23H30F2N4O3 — CID 90729880

IUPAC1-[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea
SMILESCC(C)(C)C(NC(=O)N=C1CCOCC1=C(N)c1ccc(F)c(F)c1)C(=O)N1CCCC1
InChIInChI=1S/C23H30F2N4O3/c1-23(2,3)20(21(30)29-9-4-5-10-29)28-22(31)27-18-8-11-32-13-15(18)19(26)14-6-7-16(24)17(25)12-14/h6-7,12,20H,4-5,8-11,13,26H2,1-3H3,(H,28,31)
InChIKeyKZQSWQFZVBITOQ-UHFFFAOYSA-N
MW448.51 g/mol
LogP3.24
Rot. Bonds3

About 1-[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea

1-[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea (PubChem CID 90729880) has the molecular formula C23H30F2N4O3 and a molecular weight of 448.51 g/mol. Its IUPAC name is 1-[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea
PubChem CID90729880
Molecular FormulaC23H30F2N4O3
Molecular Weight448.51 g/mol
Exact Mass448.23
IUPAC Name1-[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea
SMILESCC(C)(C)C(NC(=O)N=C1CCOCC1=C(N)c1ccc(F)c(F)c1)C(=O)N1CCCC1
InChIInChI=1S/C23H30F2N4O3/c1-23(2,3)20(21(30)29-9-4-5-10-29)28-22(31)27-18-8-11-32-13-15(18)19(26)14-6-7-16(24)17(25)12-14/h6-7,12,20H,4-5,8-11,13,26H2,1-3H3,(H,28,31)
InChIKeyKZQSWQFZVBITOQ-UHFFFAOYSA-N
XLogP3.24
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyran-4-yl]carbamoylamino]-N-[3-(dimethylamino)propyl]-3,3-dimethylbutanamide
CID 89045110
2-[[4-[amino-(2,4,5-trifluorophenyl)methylidene]-1-methylpiperidin-3-ylidene]carbamoylamino]-N-(2-hydroxyethyl)-3,3-dimethylbutanamide
CID 90713007
1-[3-[Amino-(3,4-difluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-ylidene]-3-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 90797402
2-[[2-[Amino-(3,4-difluorophenyl)methylidene]-4,4-dimethylcyclohexylidene]carbamoylamino]-3,3-dimethylbutanamide
CID 90810225
2-[[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]carbamoylamino]-N-[3-(dimethylamino)propyl]-3,3-dimethylbutanamide
CID 90819074
2-[[3-[amino-(3,4-difluorophenyl)methylidene]-1-ethylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide
CID 90858304
1-[3-[Amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]-3-[1-(3-hydroxyazetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 90898428
2-[[3-[amino-(3,4-difluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide
CID 90984937
1-[3-[Amino-(2,4,5-trifluorophenyl)methylidene]oxepan-4-ylidene]-3-[1-[3-(dimethylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 91040050
1-[3-[Amino-(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea
CID 91109983
2-[[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]carbamoylamino]-N-[2-(dimethylamino)ethyl]-3,3-dimethylbutanamide
CID 91203015
1-[3-[Amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea
CID 91275443

Frequently Asked Questions

What is the IUPAC name of 1-[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea?
The IUPAC name of 1-[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea (CID 90729880) is 1-[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea.
What is the SMILES notation for 1-[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea?
The canonical SMILES for 1-[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea is CC(C)(C)C(NC(=O)N=C1CCOCC1=C(N)c1ccc(F)c(F)c1)C(=O)N1CCCC1.
What is the InChIKey of 1-[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea?
The InChIKey is KZQSWQFZVBITOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N4O3/c1-23(2,3)20(21(30)29-9-4-5-10-29)28-22(31)27-18-8-11-32-13-15(18)19(26)14-6-7-16(24)17(25)12-14/h6-7,12,20H,4-5,8-11,13,26H2,1-3H3,(H,28,31).
What are the key properties of 1-[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea?
1-[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea has a molecular weight of 448.51 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea is sourced from PubChem (CID 90729880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).