N-[(E)-[2-(1,3-benzodioxol-5-ylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide

C23H20N4O5 — CID 19158275

IUPACN-[(E)-[2-(1,3-benzodioxol-5-ylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2c1/C(=N/NC(=O)c1ccncc1)CCC2
InChIInChI=1S/C23H20N4O5/c1-13-20-16(26-27-22(28)14-7-9-24-10-8-14)3-2-4-18(20)32-21(13)23(29)25-15-5-6-17-19(11-15)31-12-30-17/h5-11H,2-4,12H2,1H3,(H,25,29)(H,27,28)/b26-16+
InChIKeyGDNCWBHOYSKSKJ-WGOQTCKBSA-N
MW432.44 g/mol
LogP3.43
Rot. Bonds4

About N-[(E)-[2-(1,3-benzodioxol-5-ylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide

N-[(E)-[2-(1,3-benzodioxol-5-ylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide (PubChem CID 19158275) has the molecular formula C23H20N4O5 and a molecular weight of 432.44 g/mol. Its IUPAC name is N-[(E)-[2-(1,3-benzodioxol-5-ylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[2-(1,3-benzodioxol-5-ylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
PubChem CID19158275
Molecular FormulaC23H20N4O5
Molecular Weight432.44 g/mol
Exact Mass432.14
IUPAC NameN-[(E)-[2-(1,3-benzodioxol-5-ylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2c1/C(=N/NC(=O)c1ccncc1)CCC2
InChIInChI=1S/C23H20N4O5/c1-13-20-16(26-27-22(28)14-7-9-24-10-8-14)3-2-4-18(20)32-21(13)23(29)25-15-5-6-17-19(11-15)31-12-30-17/h5-11H,2-4,12H2,1H3,(H,25,29)(H,27,28)/b26-16+
InChIKeyGDNCWBHOYSKSKJ-WGOQTCKBSA-N
XLogP3.43
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

N-[(E)-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19158566
(4E)-N-(1,3-benzodioxol-5-yl)-4-(carbamothioylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162134
(4E)-N-(1,3-benzodioxol-5-yl)-4-[(2-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156931
N-[(E)-[3-methyl-2-[(3-nitrophenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
CID 19158338
N-[(E)-[3-methyl-2-[(5-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
CID 19158392
N-[(E)-[2-(benzamidocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
CID 19158349
N-[(E)-[2-[(2,5-dimethoxyphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
CID 19158261
(4E)-N-(1,3-benzodioxol-5-yl)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160289
(4E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161923
(4E)-N-(4-fluorophenyl)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155319
(4E)-4-[(4-chlorobenzoyl)hydrazinylidene]-N-(3-chloro-4-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155771
(4E)-3-methyl-N-pyridin-4-yl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161301

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-(1,3-benzodioxol-5-ylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-[2-(1,3-benzodioxol-5-ylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide (CID 19158275) is N-[(E)-[2-(1,3-benzodioxol-5-ylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-[2-(1,3-benzodioxol-5-ylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-[2-(1,3-benzodioxol-5-ylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide is Cc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2c1/C(=N/NC(=O)c1ccncc1)CCC2.
What is the InChIKey of N-[(E)-[2-(1,3-benzodioxol-5-ylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide?
The InChIKey is GDNCWBHOYSKSKJ-WGOQTCKBSA-N. The full InChI is InChI=1S/C23H20N4O5/c1-13-20-16(26-27-22(28)14-7-9-24-10-8-14)3-2-4-18(20)32-21(13)23(29)25-15-5-6-17-19(11-15)31-12-30-17/h5-11H,2-4,12H2,1H3,(H,25,29)(H,27,28)/b26-16+.
What are the key properties of N-[(E)-[2-(1,3-benzodioxol-5-ylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide?
N-[(E)-[2-(1,3-benzodioxol-5-ylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide has a molecular weight of 432.44 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-(1,3-benzodioxol-5-ylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide is sourced from PubChem (CID 19158275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).