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

C21H25N3O3 — CID 19155441

IUPAC(4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1cccc(C(=O)N/N=C2\CCCc3oc(C(=O)NC(C)C)c(C)c32)c1
InChIInChI=1S/C21H25N3O3/c1-12(2)22-21(26)19-14(4)18-16(9-6-10-17(18)27-19)23-24-20(25)15-8-5-7-13(3)11-15/h5,7-8,11-12H,6,9-10H2,1-4H3,(H,22,26)(H,24,25)/b23-16+
InChIKeyARANXUIFHBCGGN-XQNSMLJCSA-N
MW367.45 g/mol
LogP3.51
Rot. Bonds4

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

(4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19155441) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is (4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19155441
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name(4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1cccc(C(=O)N/N=C2\CCCc3oc(C(=O)NC(C)C)c(C)c32)c1
InChIInChI=1S/C21H25N3O3/c1-12(2)22-21(26)19-14(4)18-16(9-6-10-17(18)27-19)23-24-20(25)15-8-5-7-13(3)11-15/h5,7-8,11-12H,6,9-10H2,1-4H3,(H,22,26)(H,24,25)/b23-16+
InChIKeyARANXUIFHBCGGN-XQNSMLJCSA-N
XLogP3.51
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.51
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

N-[(E)-[2-(anilinocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-methylbenzamide
CID 19155458
(4-methylphenyl) (4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19155524
(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156113
(4E)-N-(4-methoxyphenyl)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155488
(4E)-N-(2-bromophenyl)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155477
3-methyl-N-[(E)-[3-methyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19155498
(4E)-4-[(2,2-diphenylacetyl)hydrazinylidene]-3-methyl-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159807
(4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid
CID 19157529
(4E)-4-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(4-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160573
(4E)-N,3-dimethyl-4-[(3-methylbenzoyl)hydrazinylidene]-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155394
(3,5-dimethylphenyl) (4E)-4-(benzoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19155077
(4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-N-(2,5-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157484

Frequently Asked Questions

What is the IUPAC name of (4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19155441) is (4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1cccc(C(=O)N/N=C2\CCCc3oc(C(=O)NC(C)C)c(C)c32)c1.
What is the InChIKey of (4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is ARANXUIFHBCGGN-XQNSMLJCSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-12(2)22-21(26)19-14(4)18-16(9-6-10-17(18)27-19)23-24-20(25)15-8-5-7-13(3)11-15/h5,7-8,11-12H,6,9-10H2,1-4H3,(H,22,26)(H,24,25)/b23-16+.
What are the key properties of (4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19155441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).