2-[[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]carbamoylamino]-N-[3-(dimethylamino)propyl]-3,3-dimethylbutanamide

C24H35F2N5O3 — CID 90819074

IUPAC2-[[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]carbamoylamino]-N-[3-(dimethylamino)propyl]-3,3-dimethylbutanamide
SMILESCN(C)CCCNC(=O)C(NC(=O)N=C1CCOCC1=C(N)c1ccc(F)c(F)c1)C(C)(C)C
InChIInChI=1S/C24H35F2N5O3/c1-24(2,3)21(22(32)28-10-6-11-31(4)5)30-23(33)29-19-9-12-34-14-16(19)20(27)15-7-8-17(25)18(26)13-15/h7-8,13,21H,6,9-12,14,27H2,1-5H3,(H,28,32)(H,30,33)
InChIKeyAQLDAEJXVDIYAE-UHFFFAOYSA-N
MW479.57 g/mol
LogP2.69
Rot. Bonds7

About 2-[[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]carbamoylamino]-N-[3-(dimethylamino)propyl]-3,3-dimethylbutanamide

2-[[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]carbamoylamino]-N-[3-(dimethylamino)propyl]-3,3-dimethylbutanamide (PubChem CID 90819074) has the molecular formula C24H35F2N5O3 and a molecular weight of 479.57 g/mol. Its IUPAC name is 2-[[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]carbamoylamino]-N-[3-(dimethylamino)propyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name2-[[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]carbamoylamino]-N-[3-(dimethylamino)propyl]-3,3-dimethylbutanamide
PubChem CID90819074
Molecular FormulaC24H35F2N5O3
Molecular Weight479.57 g/mol
Exact Mass479.27
IUPAC Name2-[[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]carbamoylamino]-N-[3-(dimethylamino)propyl]-3,3-dimethylbutanamide
SMILESCN(C)CCCNC(=O)C(NC(=O)N=C1CCOCC1=C(N)c1ccc(F)c(F)c1)C(C)(C)C
InChIInChI=1S/C24H35F2N5O3/c1-24(2,3)21(22(32)28-10-6-11-31(4)5)30-23(33)29-19-9-12-34-14-16(19)20(27)15-7-8-17(25)18(26)13-15/h7-8,13,21H,6,9-12,14,27H2,1-5H3,(H,28,32)(H,30,33)
InChIKeyAQLDAEJXVDIYAE-UHFFFAOYSA-N
XLogP2.69
TPSA109.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(2S)-2-[[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-ethyl-3,6-dihydro-2H-pyridin-4-yl]carbamoylamino]-N,3,3-trimethylbutanamide
CID 89045105
(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-[[2-[Amino-(3,4-difluorophenyl)methylidene]-4,4-dimethylcyclohexylidene]carbamoylamino]-3,3-dimethylbutanamide
CID 90810225
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 2-[[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]carbamoylamino]-N-[3-(dimethylamino)propyl]-3,3-dimethylbutanamide?
The IUPAC name of 2-[[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]carbamoylamino]-N-[3-(dimethylamino)propyl]-3,3-dimethylbutanamide (CID 90819074) is 2-[[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]carbamoylamino]-N-[3-(dimethylamino)propyl]-3,3-dimethylbutanamide.
What is the SMILES notation for 2-[[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]carbamoylamino]-N-[3-(dimethylamino)propyl]-3,3-dimethylbutanamide?
The canonical SMILES for 2-[[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]carbamoylamino]-N-[3-(dimethylamino)propyl]-3,3-dimethylbutanamide is CN(C)CCCNC(=O)C(NC(=O)N=C1CCOCC1=C(N)c1ccc(F)c(F)c1)C(C)(C)C.
What is the InChIKey of 2-[[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]carbamoylamino]-N-[3-(dimethylamino)propyl]-3,3-dimethylbutanamide?
The InChIKey is AQLDAEJXVDIYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F2N5O3/c1-24(2,3)21(22(32)28-10-6-11-31(4)5)30-23(33)29-19-9-12-34-14-16(19)20(27)15-7-8-17(25)18(26)13-15/h7-8,13,21H,6,9-12,14,27H2,1-5H3,(H,28,32)(H,30,33).
What are the key properties of 2-[[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]carbamoylamino]-N-[3-(dimethylamino)propyl]-3,3-dimethylbutanamide?
2-[[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]carbamoylamino]-N-[3-(dimethylamino)propyl]-3,3-dimethylbutanamide has a molecular weight of 479.57 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]carbamoylamino]-N-[3-(dimethylamino)propyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 90819074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).