N-[amino(dimethylamino)methylidene]-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide

C21H25FN4O2 — CID 123939765

IUPACN-[amino(dimethylamino)methylidene]-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide
SMILES[H]/N=C(\c1ccc(OC)cc1)C(CCc1ccc(F)cc1)C(=O)/N=C(\N)N(C)C
InChIInChI=1S/C21H25FN4O2/c1-26(2)21(24)25-20(27)18(13-6-14-4-9-16(22)10-5-14)19(23)15-7-11-17(28-3)12-8-15/h4-5,7-12,18,23H,6,13H2,1-3H3,(H2,24,25,27)/b23-19+
InChIKeyKQFXOBQMCSIOTQ-FCDQGJHFSA-N
MW384.46 g/mol
LogP2.85
Rot. Bonds7

About N-[amino(dimethylamino)methylidene]-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide

N-[amino(dimethylamino)methylidene]-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide (PubChem CID 123939765) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[amino(dimethylamino)methylidene]-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide.

Molecular Properties

Compound NameN-[amino(dimethylamino)methylidene]-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide
PubChem CID123939765
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC NameN-[amino(dimethylamino)methylidene]-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide
SMILES[H]/N=C(\c1ccc(OC)cc1)C(CCc1ccc(F)cc1)C(=O)/N=C(\N)N(C)C
InChIInChI=1S/C21H25FN4O2/c1-26(2)21(24)25-20(27)18(13-6-14-4-9-16(22)10-5-14)19(23)15-7-11-17(28-3)12-8-15/h4-5,7-12,18,23H,6,13H2,1-3H3,(H2,24,25,27)/b23-19+
InChIKeyKQFXOBQMCSIOTQ-FCDQGJHFSA-N
XLogP2.85
TPSA91.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[amino(dimethylamino)methylidene]-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[amino(dimethylamino)methylidene]-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide?
The IUPAC name of N-[amino(dimethylamino)methylidene]-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide (CID 123939765) is N-[amino(dimethylamino)methylidene]-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide.
What is the SMILES notation for N-[amino(dimethylamino)methylidene]-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide?
The canonical SMILES for N-[amino(dimethylamino)methylidene]-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide is [H]/N=C(\c1ccc(OC)cc1)C(CCc1ccc(F)cc1)C(=O)/N=C(\N)N(C)C.
What is the InChIKey of N-[amino(dimethylamino)methylidene]-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide?
The InChIKey is KQFXOBQMCSIOTQ-FCDQGJHFSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-26(2)21(24)25-20(27)18(13-6-14-4-9-16(22)10-5-14)19(23)15-7-11-17(28-3)12-8-15/h4-5,7-12,18,23H,6,13H2,1-3H3,(H2,24,25,27)/b23-19+.
What are the key properties of N-[amino(dimethylamino)methylidene]-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide?
N-[amino(dimethylamino)methylidene]-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide has a molecular weight of 384.46 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino(dimethylamino)methylidene]-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide is sourced from PubChem (CID 123939765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).