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

C24H22N4O5 — CID 19158612

IUPACN-[(E)-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
SMILESCc1c(C(=O)NCc2ccc3c(c2)OCO3)oc2c1/C(=N/NC(=O)c1ccccn1)CCC2
InChIInChI=1S/C24H22N4O5/c1-14-21-16(27-28-23(29)17-5-2-3-10-25-17)6-4-7-19(21)33-22(14)24(30)26-12-15-8-9-18-20(11-15)32-13-31-18/h2-3,5,8-11H,4,6-7,12-13H2,1H3,(H,26,30)(H,28,29)/b27-16+
InChIKeyZHFORDVDJAOWAW-JVWAILMASA-N
MW446.46 g/mol
LogP3.11
Rot. Bonds5

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

N-[(E)-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide (PubChem CID 19158612) has the molecular formula C24H22N4O5 and a molecular weight of 446.46 g/mol. Its IUPAC name is N-[(E)-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
PubChem CID19158612
Molecular FormulaC24H22N4O5
Molecular Weight446.46 g/mol
Exact Mass446.16
IUPAC NameN-[(E)-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
SMILESCc1c(C(=O)NCc2ccc3c(c2)OCO3)oc2c1/C(=N/NC(=O)c1ccccn1)CCC2
InChIInChI=1S/C24H22N4O5/c1-14-21-16(27-28-23(29)17-5-2-3-10-25-17)6-4-7-19(21)33-22(14)24(30)26-12-15-8-9-18-20(11-15)32-13-31-18/h2-3,5,8-11H,4,6-7,12-13H2,1H3,(H,26,30)(H,28,29)/b27-16+
InChIKeyZHFORDVDJAOWAW-JVWAILMASA-N
XLogP3.11
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.11
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-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
CID 19158628
N-[(E)-[3-methyl-2-[(3-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
CID 19158591
N-[(E)-[2-(1,3-benzodioxol-5-ylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
CID 19158275
N-[(E)-[2-[(2,4-difluorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
CID 19158724
(4E)-N-(1,3-benzodioxol-5-yl)-4-[(2-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156931
(4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19163144
ethyl 2-[[(4E)-3-methyl-4-(pyridine-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19158720
(4E)-N-[(2-chlorophenyl)methyl]-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155227
N-(1,3-benzodioxol-5-ylmethyl)-8-methyl-2-[(4-methylphenyl)methyl]-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide
CID 22523038
N-(1,3-benzodioxol-5-ylmethyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 2979618
(4E)-3-methyl-4-[(2-phenoxyacetyl)hydrazinylidene]-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160123
(2-methylquinolin-8-yl) (4E)-3-methyl-4-(pyridine-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19158713

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide?
The IUPAC name of N-[(E)-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide (CID 19158612) is N-[(E)-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide.
What is the SMILES notation for N-[(E)-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide?
The canonical SMILES for N-[(E)-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide is Cc1c(C(=O)NCc2ccc3c(c2)OCO3)oc2c1/C(=N/NC(=O)c1ccccn1)CCC2.
What is the InChIKey of N-[(E)-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide?
The InChIKey is ZHFORDVDJAOWAW-JVWAILMASA-N. The full InChI is InChI=1S/C24H22N4O5/c1-14-21-16(27-28-23(29)17-5-2-3-10-25-17)6-4-7-19(21)33-22(14)24(30)26-12-15-8-9-18-20(11-15)32-13-31-18/h2-3,5,8-11H,4,6-7,12-13H2,1H3,(H,26,30)(H,28,29)/b27-16+.
What are the key properties of N-[(E)-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide?
N-[(E)-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide has a molecular weight of 446.46 g/mol, XLogP of 3.11, 5 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-ylmethylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide is sourced from PubChem (CID 19158612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).