N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorophenyl]propanamide

C16H17FN2O5 — CID 168538836

IUPACN-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorophenyl]propanamide
SMILESCCC(=O)Nc1ccc(F)c(NC=C2C(=O)OC(C)(C)OC2=O)c1
InChIInChI=1S/C16H17FN2O5/c1-4-13(20)19-9-5-6-11(17)12(7-9)18-8-10-14(21)23-16(2,3)24-15(10)22/h5-8,18H,4H2,1-3H3,(H,19,20)
InChIKeyMCAYHLVWBFDOSX-UHFFFAOYSA-N
MW336.32 g/mol
LogP2.31
Rot. Bonds4

About N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorophenyl]propanamide

N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorophenyl]propanamide (PubChem CID 168538836) has the molecular formula C16H17FN2O5 and a molecular weight of 336.32 g/mol. Its IUPAC name is N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorophenyl]propanamide.

Molecular Properties

Compound NameN-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorophenyl]propanamide
PubChem CID168538836
Molecular FormulaC16H17FN2O5
Molecular Weight336.32 g/mol
Exact Mass336.11
IUPAC NameN-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorophenyl]propanamide
SMILESCCC(=O)Nc1ccc(F)c(NC=C2C(=O)OC(C)(C)OC2=O)c1
InChIInChI=1S/C16H17FN2O5/c1-4-13(20)19-9-5-6-11(17)12(7-9)18-8-10-14(21)23-16(2,3)24-15(10)22/h5-8,18H,4H2,1-3H3,(H,19,20)
InChIKeyMCAYHLVWBFDOSX-UHFFFAOYSA-N
XLogP2.31
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-(dimethylamino)-N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetamide
CID 168537085
N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]-3-methylbutanamide
CID 168537748
N-[4-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-methoxyacetamide
CID 168537430
N-(3,4-difluorophenyl)propanamide
CID 4285365
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluoro-N-methylbenzamide
CID 168537731
5-chloro-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(3-fluorophenyl)benzamide
CID 168540780
5-[(2,3-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168541140
N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]acetamide
CID 17189887
5-[(4-fluoro-2-iodo-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539198
N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]cyclopentanecarboxamide
CID 168537747
methyl 2-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoate
CID 168540661
5-[(2-fluoro-4-iodoanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168511696

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorophenyl]propanamide?
The IUPAC name of N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorophenyl]propanamide (CID 168538836) is N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorophenyl]propanamide.
What is the SMILES notation for N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorophenyl]propanamide?
The canonical SMILES for N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorophenyl]propanamide is CCC(=O)Nc1ccc(F)c(NC=C2C(=O)OC(C)(C)OC2=O)c1.
What is the InChIKey of N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorophenyl]propanamide?
The InChIKey is MCAYHLVWBFDOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O5/c1-4-13(20)19-9-5-6-11(17)12(7-9)18-8-10-14(21)23-16(2,3)24-15(10)22/h5-8,18H,4H2,1-3H3,(H,19,20).
What are the key properties of N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorophenyl]propanamide?
N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorophenyl]propanamide has a molecular weight of 336.32 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorophenyl]propanamide is sourced from PubChem (CID 168538836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).