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

C23H33F2N5O3 — CID 91203015

IUPAC2-[[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]carbamoylamino]-N-[2-(dimethylamino)ethyl]-3,3-dimethylbutanamide
SMILESCN(C)CCNC(=O)C(NC(=O)N=C1CCOCC1=C(N)c1ccc(F)c(F)c1)C(C)(C)C
InChIInChI=1S/C23H33F2N5O3/c1-23(2,3)20(21(31)27-9-10-30(4)5)29-22(32)28-18-8-11-33-13-15(18)19(26)14-6-7-16(24)17(25)12-14/h6-7,12,20H,8-11,13,26H2,1-5H3,(H,27,31)(H,29,32)
InChIKeyRPYKBVUVSKXZQN-UHFFFAOYSA-N
MW465.55 g/mol
LogP2.30
Rot. Bonds6

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

2-[[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]carbamoylamino]-N-[2-(dimethylamino)ethyl]-3,3-dimethylbutanamide (PubChem CID 91203015) has the molecular formula C23H33F2N5O3 and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-[[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]carbamoylamino]-N-[2-(dimethylamino)ethyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name2-[[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]carbamoylamino]-N-[2-(dimethylamino)ethyl]-3,3-dimethylbutanamide
PubChem CID91203015
Molecular FormulaC23H33F2N5O3
Molecular Weight465.55 g/mol
Exact Mass465.26
IUPAC Name2-[[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]carbamoylamino]-N-[2-(dimethylamino)ethyl]-3,3-dimethylbutanamide
SMILESCN(C)CCNC(=O)C(NC(=O)N=C1CCOCC1=C(N)c1ccc(F)c(F)c1)C(C)(C)C
InChIInChI=1S/C23H33F2N5O3/c1-23(2,3)20(21(31)27-9-10-30(4)5)29-22(32)28-18-8-11-33-13-15(18)19(26)14-6-7-16(24)17(25)12-14/h6-7,12,20H,8-11,13,26H2,1-5H3,(H,27,31)(H,29,32)
InChIKeyRPYKBVUVSKXZQN-UHFFFAOYSA-N
XLogP2.30
TPSA109.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.30
H-Bond Donors ≤ 53
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]-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]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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]carbamoylamino]-N-[2-(dimethylamino)ethyl]-3,3-dimethylbutanamide?
The IUPAC name of 2-[[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]carbamoylamino]-N-[2-(dimethylamino)ethyl]-3,3-dimethylbutanamide (CID 91203015) is 2-[[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]carbamoylamino]-N-[2-(dimethylamino)ethyl]-3,3-dimethylbutanamide.
What is the SMILES notation for 2-[[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]carbamoylamino]-N-[2-(dimethylamino)ethyl]-3,3-dimethylbutanamide?
The canonical SMILES for 2-[[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]carbamoylamino]-N-[2-(dimethylamino)ethyl]-3,3-dimethylbutanamide is CN(C)CCNC(=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-[2-(dimethylamino)ethyl]-3,3-dimethylbutanamide?
The InChIKey is RPYKBVUVSKXZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F2N5O3/c1-23(2,3)20(21(31)27-9-10-30(4)5)29-22(32)28-18-8-11-33-13-15(18)19(26)14-6-7-16(24)17(25)12-14/h6-7,12,20H,8-11,13,26H2,1-5H3,(H,27,31)(H,29,32).
What are the key properties of 2-[[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]carbamoylamino]-N-[2-(dimethylamino)ethyl]-3,3-dimethylbutanamide?
2-[[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]carbamoylamino]-N-[2-(dimethylamino)ethyl]-3,3-dimethylbutanamide has a molecular weight of 465.55 g/mol, XLogP of 2.30, 6 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-[2-(dimethylamino)ethyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 91203015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).