1-[3-[amino-(4-fluorophenyl)methylidene]oxan-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea

C24H34FN5O3 — CID 91522513

IUPAC1-[3-[amino-(4-fluorophenyl)methylidene]oxan-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea
SMILESCN1CCN(C(=O)C(NC(=O)N=C2CCOCC2=C(N)c2ccc(F)cc2)C(C)(C)C)CC1
InChIInChI=1S/C24H34FN5O3/c1-24(2,3)21(22(31)30-12-10-29(4)11-13-30)28-23(32)27-19-9-14-33-15-18(19)20(26)16-5-7-17(25)8-6-16/h5-8,21H,9-15,26H2,1-4H3,(H,28,32)
InChIKeyPFHIDAWFBKGHRR-UHFFFAOYSA-N
MW459.57 g/mol
LogP2.26
Rot. Bonds3

About 1-[3-[amino-(4-fluorophenyl)methylidene]oxan-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea

1-[3-[amino-(4-fluorophenyl)methylidene]oxan-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea (PubChem CID 91522513) has the molecular formula C24H34FN5O3 and a molecular weight of 459.57 g/mol. Its IUPAC name is 1-[3-[amino-(4-fluorophenyl)methylidene]oxan-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name1-[3-[amino-(4-fluorophenyl)methylidene]oxan-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea
PubChem CID91522513
Molecular FormulaC24H34FN5O3
Molecular Weight459.57 g/mol
Exact Mass459.26
IUPAC Name1-[3-[amino-(4-fluorophenyl)methylidene]oxan-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea
SMILESCN1CCN(C(=O)C(NC(=O)N=C2CCOCC2=C(N)c2ccc(F)cc2)C(C)(C)C)CC1
InChIInChI=1S/C24H34FN5O3/c1-24(2,3)21(22(31)30-12-10-29(4)11-13-30)28-23(32)27-19-9-14-33-15-18(19)20(26)16-5-7-17(25)8-6-16/h5-8,21H,9-15,26H2,1-4H3,(H,28,32)
InChIKeyPFHIDAWFBKGHRR-UHFFFAOYSA-N
XLogP2.26
TPSA100.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]oxan-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea
CID 90729880
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
1-[3-[Amino-(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[1-(3-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 91156739
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-(4-fluorophenyl)methylidene]oxan-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea?
The IUPAC name of 1-[3-[amino-(4-fluorophenyl)methylidene]oxan-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea (CID 91522513) is 1-[3-[amino-(4-fluorophenyl)methylidene]oxan-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea.
What is the SMILES notation for 1-[3-[amino-(4-fluorophenyl)methylidene]oxan-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea?
The canonical SMILES for 1-[3-[amino-(4-fluorophenyl)methylidene]oxan-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea is CN1CCN(C(=O)C(NC(=O)N=C2CCOCC2=C(N)c2ccc(F)cc2)C(C)(C)C)CC1.
What is the InChIKey of 1-[3-[amino-(4-fluorophenyl)methylidene]oxan-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea?
The InChIKey is PFHIDAWFBKGHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN5O3/c1-24(2,3)21(22(31)30-12-10-29(4)11-13-30)28-23(32)27-19-9-14-33-15-18(19)20(26)16-5-7-17(25)8-6-16/h5-8,21H,9-15,26H2,1-4H3,(H,28,32).
What are the key properties of 1-[3-[amino-(4-fluorophenyl)methylidene]oxan-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea?
1-[3-[amino-(4-fluorophenyl)methylidene]oxan-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea has a molecular weight of 459.57 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[amino-(4-fluorophenyl)methylidene]oxan-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea is sourced from PubChem (CID 91522513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).