2-[[2-[amino-(3,4-difluorophenyl)methylidene]-4,4-dimethylcyclohexylidene]carbamoylamino]-3,3-dimethylbutanamide

C22H30F2N4O2 — CID 90810225

IUPAC2-[[2-[amino-(3,4-difluorophenyl)methylidene]-4,4-dimethylcyclohexylidene]carbamoylamino]-3,3-dimethylbutanamide
SMILESCC1(C)CCC(=NC(=O)NC(C(N)=O)C(C)(C)C)C(=C(N)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C22H30F2N4O2/c1-21(2,3)18(19(26)29)28-20(30)27-16-8-9-22(4,5)11-13(16)17(25)12-6-7-14(23)15(24)10-12/h6-7,10,18H,8-9,11,25H2,1-5H3,(H2,26,29)(H,28,30)
InChIKeyFCHCRNUFCHSVRU-UHFFFAOYSA-N
MW420.50 g/mol
LogP3.90
Rot. Bonds3

About 2-[[2-[amino-(3,4-difluorophenyl)methylidene]-4,4-dimethylcyclohexylidene]carbamoylamino]-3,3-dimethylbutanamide

2-[[2-[amino-(3,4-difluorophenyl)methylidene]-4,4-dimethylcyclohexylidene]carbamoylamino]-3,3-dimethylbutanamide (PubChem CID 90810225) has the molecular formula C22H30F2N4O2 and a molecular weight of 420.50 g/mol. Its IUPAC name is 2-[[2-[amino-(3,4-difluorophenyl)methylidene]-4,4-dimethylcyclohexylidene]carbamoylamino]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name2-[[2-[amino-(3,4-difluorophenyl)methylidene]-4,4-dimethylcyclohexylidene]carbamoylamino]-3,3-dimethylbutanamide
PubChem CID90810225
Molecular FormulaC22H30F2N4O2
Molecular Weight420.50 g/mol
Exact Mass420.23
IUPAC Name2-[[2-[amino-(3,4-difluorophenyl)methylidene]-4,4-dimethylcyclohexylidene]carbamoylamino]-3,3-dimethylbutanamide
SMILESCC1(C)CCC(=NC(=O)NC(C(N)=O)C(C)(C)C)C(=C(N)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C22H30F2N4O2/c1-21(2,3)18(19(26)29)28-20(30)27-16-8-9-22(4,5)11-13(16)17(25)12-6-7-14(23)15(24)10-12/h6-7,10,18H,8-9,11,25H2,1-5H3,(H2,26,29)(H,28,30)
InChIKeyFCHCRNUFCHSVRU-UHFFFAOYSA-N
XLogP3.90
TPSA110.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[2-[amino-(3,4-difluorophenyl)methylidene]-4,4-dimethylcyclohexylidene]carbamoylamino]-3,3-dimethylbutanamide with MolForge

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Related Compounds

(3S)-N-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2,5-difluorophenyl)-8-methyl-3,5,6,7-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
CID 68915659
(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
4-(butylaminomethyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-(2-fluoro-4-methylphenyl)-3H-pyrrole-5-carboxamide
CID 89797093
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
3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4a,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine-1-carboxamide
CID 90932657
2-[[3-[amino-(3,4-difluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide
CID 90984937
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
3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-5,8,9-trimethyl-5,6,7,8,10,10a-hexahydro-4aH-pyrido[3,4-c]azocine-1-carboxamide
CID 91301678

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[amino-(3,4-difluorophenyl)methylidene]-4,4-dimethylcyclohexylidene]carbamoylamino]-3,3-dimethylbutanamide?
The IUPAC name of 2-[[2-[amino-(3,4-difluorophenyl)methylidene]-4,4-dimethylcyclohexylidene]carbamoylamino]-3,3-dimethylbutanamide (CID 90810225) is 2-[[2-[amino-(3,4-difluorophenyl)methylidene]-4,4-dimethylcyclohexylidene]carbamoylamino]-3,3-dimethylbutanamide.
What is the SMILES notation for 2-[[2-[amino-(3,4-difluorophenyl)methylidene]-4,4-dimethylcyclohexylidene]carbamoylamino]-3,3-dimethylbutanamide?
The canonical SMILES for 2-[[2-[amino-(3,4-difluorophenyl)methylidene]-4,4-dimethylcyclohexylidene]carbamoylamino]-3,3-dimethylbutanamide is CC1(C)CCC(=NC(=O)NC(C(N)=O)C(C)(C)C)C(=C(N)c2ccc(F)c(F)c2)C1.
What is the InChIKey of 2-[[2-[amino-(3,4-difluorophenyl)methylidene]-4,4-dimethylcyclohexylidene]carbamoylamino]-3,3-dimethylbutanamide?
The InChIKey is FCHCRNUFCHSVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2N4O2/c1-21(2,3)18(19(26)29)28-20(30)27-16-8-9-22(4,5)11-13(16)17(25)12-6-7-14(23)15(24)10-12/h6-7,10,18H,8-9,11,25H2,1-5H3,(H2,26,29)(H,28,30).
What are the key properties of 2-[[2-[amino-(3,4-difluorophenyl)methylidene]-4,4-dimethylcyclohexylidene]carbamoylamino]-3,3-dimethylbutanamide?
2-[[2-[amino-(3,4-difluorophenyl)methylidene]-4,4-dimethylcyclohexylidene]carbamoylamino]-3,3-dimethylbutanamide has a molecular weight of 420.50 g/mol, XLogP of 3.90, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[amino-(3,4-difluorophenyl)methylidene]-4,4-dimethylcyclohexylidene]carbamoylamino]-3,3-dimethylbutanamide is sourced from PubChem (CID 90810225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).