N-[(E)-[2-(anilinocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide

C24H23N5O5 — CID 19158986

IUPACN-[(E)-[2-(anilinocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide
SMILESCc1c(C(=O)NNc2ccccc2)oc2c1/C(=N/NC(=O)Cc1ccc([N+](=O)[O-])cc1)CCC2
InChIInChI=1S/C24H23N5O5/c1-15-22-19(26-27-21(30)14-16-10-12-18(13-11-16)29(32)33)8-5-9-20(22)34-23(15)24(31)28-25-17-6-3-2-4-7-17/h2-4,6-7,10-13,25H,5,8-9,14H2,1H3,(H,27,30)(H,28,31)/b26-19+
InChIKeyMIEVYDOQLUNANH-LGUFXXKBSA-N
MW461.48 g/mol
LogP3.65
Rot. Bonds7

About N-[(E)-[2-(anilinocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide

N-[(E)-[2-(anilinocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide (PubChem CID 19158986) has the molecular formula C24H23N5O5 and a molecular weight of 461.48 g/mol. Its IUPAC name is N-[(E)-[2-(anilinocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-[2-(anilinocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide
PubChem CID19158986
Molecular FormulaC24H23N5O5
Molecular Weight461.48 g/mol
Exact Mass461.17
IUPAC NameN-[(E)-[2-(anilinocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide
SMILESCc1c(C(=O)NNc2ccccc2)oc2c1/C(=N/NC(=O)Cc1ccc([N+](=O)[O-])cc1)CCC2
InChIInChI=1S/C24H23N5O5/c1-15-22-19(26-27-21(30)14-16-10-12-18(13-11-16)29(32)33)8-5-9-20(22)34-23(15)24(31)28-25-17-6-3-2-4-7-17/h2-4,6-7,10-13,25H,5,8-9,14H2,1H3,(H,27,30)(H,28,31)/b26-19+
InChIKeyMIEVYDOQLUNANH-LGUFXXKBSA-N
XLogP3.65
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4E)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-N-(4-phenyldiazenylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158994
(4E)-N-(3,5-dimethylphenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158942
(4E)-N-(2-fluorophenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158929
(4E)-3-methyl-N-(3-methylbutyl)-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159065
(4E)-3-methyl-N'-(4-nitrobenzoyl)-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbohydrazide
CID 19161881
N-[(E)-[3-methyl-2-(2-methyl-2,3-dihydroindole-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide
CID 19158958
N-[(E)-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide
CID 19158938
(4E)-N-(5-chloro-2-phenoxyphenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159047
(4E)-N-benzyl-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159140
N-[(E)-[2-[(furan-2-carbonylamino)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-phenylacetamide
CID 19160042
N-[(E)-[3-methyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-nitrobenzamide
CID 19156506
N-[(E)-[2-(anilinocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-methylbenzamide
CID 19155458

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-(anilinocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-[(E)-[2-(anilinocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide (CID 19158986) is N-[(E)-[2-(anilinocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-[(E)-[2-(anilinocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-[(E)-[2-(anilinocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide is Cc1c(C(=O)NNc2ccccc2)oc2c1/C(=N/NC(=O)Cc1ccc([N+](=O)[O-])cc1)CCC2.
What is the InChIKey of N-[(E)-[2-(anilinocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide?
The InChIKey is MIEVYDOQLUNANH-LGUFXXKBSA-N. The full InChI is InChI=1S/C24H23N5O5/c1-15-22-19(26-27-21(30)14-16-10-12-18(13-11-16)29(32)33)8-5-9-20(22)34-23(15)24(31)28-25-17-6-3-2-4-7-17/h2-4,6-7,10-13,25H,5,8-9,14H2,1H3,(H,27,30)(H,28,31)/b26-19+.
What are the key properties of N-[(E)-[2-(anilinocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide?
N-[(E)-[2-(anilinocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide has a molecular weight of 461.48 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-(anilinocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 19158986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).