(4E)-N-(2,5-dimethylphenyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C26H27N3O3 — CID 19159971

IUPAC(4E)-N-(2,5-dimethylphenyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1ccc(C)c(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)Cc2ccccc2)CCC3)c1
InChIInChI=1S/C26H27N3O3/c1-16-12-13-17(2)21(14-16)27-26(31)25-18(3)24-20(10-7-11-22(24)32-25)28-29-23(30)15-19-8-5-4-6-9-19/h4-6,8-9,12-14H,7,10-11,15H2,1-3H3,(H,27,31)(H,29,30)/b28-20+
InChIKeyOZUVYMVUZRQGQX-VFCFBJKWSA-N
MW429.52 g/mol
LogP4.86
Rot. Bonds5

About (4E)-N-(2,5-dimethylphenyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-N-(2,5-dimethylphenyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19159971) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is (4E)-N-(2,5-dimethylphenyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-N-(2,5-dimethylphenyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19159971
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name(4E)-N-(2,5-dimethylphenyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1ccc(C)c(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)Cc2ccccc2)CCC3)c1
InChIInChI=1S/C26H27N3O3/c1-16-12-13-17(2)21(14-16)27-26(31)25-18(3)24-20(10-7-11-22(24)32-25)28-29-23(30)15-19-8-5-4-6-9-19/h4-6,8-9,12-14H,7,10-11,15H2,1-3H3,(H,27,31)(H,29,30)/b28-20+
InChIKeyOZUVYMVUZRQGQX-VFCFBJKWSA-N
XLogP4.86
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

methyl 2-[[(4E)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19159998
(4E)-3-methyl-N-(6-methyl-2-pyridinyl)-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160068
(4E)-N-(5-chloro-2-phenoxyphenyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160053
(4E)-N-(3-methoxyphenyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159959
(4E)-4-(benzoylhydrazinylidene)-N-(5-chloro-2-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155102
N-[(E)-[3-methyl-2-(pyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-phenylacetamide
CID 19159982
(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(2,5-dimethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160307
(3,5-dimethylphenyl) (4E)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19159947
(4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-N-(2-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158835
(4E)-4-(diaminomethylidenehydrazinylidene)-N-(2,5-dimethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162320
(4E)-N-(2-fluorophenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158929
(4E)-N-(5-chloro-2-methylphenyl)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19163161

Frequently Asked Questions

What is the IUPAC name of (4E)-N-(2,5-dimethylphenyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-N-(2,5-dimethylphenyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19159971) is (4E)-N-(2,5-dimethylphenyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-N-(2,5-dimethylphenyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-N-(2,5-dimethylphenyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1ccc(C)c(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)Cc2ccccc2)CCC3)c1.
What is the InChIKey of (4E)-N-(2,5-dimethylphenyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is OZUVYMVUZRQGQX-VFCFBJKWSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-16-12-13-17(2)21(14-16)27-26(31)25-18(3)24-20(10-7-11-22(24)32-25)28-29-23(30)15-19-8-5-4-6-9-19/h4-6,8-9,12-14H,7,10-11,15H2,1-3H3,(H,27,31)(H,29,30)/b28-20+.
What are the key properties of (4E)-N-(2,5-dimethylphenyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-N-(2,5-dimethylphenyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-(2,5-dimethylphenyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19159971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).