N-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide

C19H20FN3O4 — CID 4257651

IUPACN-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NN=C(C)CC(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C19H20FN3O4/c1-12(8-18(24)21-15-6-4-14(20)5-7-15)22-23-19(25)13-9-16(26-2)11-17(10-13)27-3/h4-7,9-11H,8H2,1-3H3,(H,21,24)(H,23,25)
InChIKeyCIDTWFOBJOEDGX-UHFFFAOYSA-N
MW373.38 g/mol
LogP2.98
Rot. Bonds7

About N-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide

N-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide (PubChem CID 4257651) has the molecular formula C19H20FN3O4 and a molecular weight of 373.38 g/mol. Its IUPAC name is N-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide
PubChem CID4257651
Molecular FormulaC19H20FN3O4
Molecular Weight373.38 g/mol
Exact Mass373.14
IUPAC NameN-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NN=C(C)CC(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C19H20FN3O4/c1-12(8-18(24)21-15-6-4-14(20)5-7-15)22-23-19(25)13-9-16(26-2)11-17(10-13)27-3/h4-7,9-11H,8H2,1-3H3,(H,21,24)(H,23,25)
InChIKeyCIDTWFOBJOEDGX-UHFFFAOYSA-N
XLogP2.98
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide?
The IUPAC name of N-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide (CID 4257651) is N-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NN=C(C)CC(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of N-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide?
The InChIKey is CIDTWFOBJOEDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O4/c1-12(8-18(24)21-15-6-4-14(20)5-7-15)22-23-19(25)13-9-16(26-2)11-17(10-13)27-3/h4-7,9-11H,8H2,1-3H3,(H,21,24)(H,23,25).
What are the key properties of N-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide?
N-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide has a molecular weight of 373.38 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide is sourced from PubChem (CID 4257651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).