(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N,3-dimethyl-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C24H29FN4O3 — CID 19156066

IUPAC(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N,3-dimethyl-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N(C)C2CCN(C)CC2)oc2c1/C(=N/NC(=O)c1ccc(F)cc1)CCC2
InChIInChI=1S/C24H29FN4O3/c1-15-21-19(26-27-23(30)16-7-9-17(25)10-8-16)5-4-6-20(21)32-22(15)24(31)29(3)18-11-13-28(2)14-12-18/h7-10,18H,4-6,11-14H2,1-3H3,(H,27,30)/b26-19+
InChIKeyBFQDOXJLEGCETJ-LGUFXXKBSA-N
MW440.52 g/mol
LogP3.36
Rot. Bonds4

About (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N,3-dimethyl-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N,3-dimethyl-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19156066) has the molecular formula C24H29FN4O3 and a molecular weight of 440.52 g/mol. Its IUPAC name is (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N,3-dimethyl-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N,3-dimethyl-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19156066
Molecular FormulaC24H29FN4O3
Molecular Weight440.52 g/mol
Exact Mass440.22
IUPAC Name(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N,3-dimethyl-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N(C)C2CCN(C)CC2)oc2c1/C(=N/NC(=O)c1ccc(F)cc1)CCC2
InChIInChI=1S/C24H29FN4O3/c1-15-21-19(26-27-23(30)16-7-9-17(25)10-8-16)5-4-6-20(21)32-22(15)24(31)29(3)18-11-13-28(2)14-12-18/h7-10,18H,4-6,11-14H2,1-3H3,(H,27,30)/b26-19+
InChIKeyBFQDOXJLEGCETJ-LGUFXXKBSA-N
XLogP3.36
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.36
H-Bond Donors ≤ 51
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 (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N,3-dimethyl-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N,3-dimethyl-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19156066) is (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N,3-dimethyl-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N,3-dimethyl-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N,3-dimethyl-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)N(C)C2CCN(C)CC2)oc2c1/C(=N/NC(=O)c1ccc(F)cc1)CCC2.
What is the InChIKey of (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N,3-dimethyl-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is BFQDOXJLEGCETJ-LGUFXXKBSA-N. The full InChI is InChI=1S/C24H29FN4O3/c1-15-21-19(26-27-23(30)16-7-9-17(25)10-8-16)5-4-6-20(21)32-22(15)24(31)29(3)18-11-13-28(2)14-12-18/h7-10,18H,4-6,11-14H2,1-3H3,(H,27,30)/b26-19+.
What are the key properties of (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N,3-dimethyl-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N,3-dimethyl-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 440.52 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N,3-dimethyl-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19156066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).